1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran

C175H237F3O17S2 — CID 158478318

IUPAC1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran
SMILESCCCCc1ccc(C)cc1C(F)(F)F.CCCOc1ccc(C)cc1C.CCS(=O)(=O)c1ccc(C)cc1C.COc1cc(C)ccc1C1CC1.Cc1ccc(C(C)(C)O)c(C)c1.Cc1ccc(OC(C)C)c(C)c1.Cc1ccc(OC(C)C)c(C)c1.Cc1ccc(OC(C)C)cc1C.Cc1ccc(S(=O)(=O)C(C)C)cc1.Cc1ccc2c(c1)C(C)(C)CO2.Cc1ccc2c(c1)CC(C)(C)O2.Cc1ccc2c(c1)OC(C)(C)C2.Cc1cccc(C)c1OC(C)C.Cc1cccc2c1CC(C)(C)O2.Cc1cccc2c1OC(C)(C)C2.Cc1cccc2c1OC(C)C2C
InChIInChI=1S/C12H15F3.7C11H14O.6C11H16O.2C10H14O2S/c1-3-4-5-10-7-6-9(2)8-11(10)12(13,14)15;1-8-4-5-10-9(6-8)11(2,3)7-12-10;1-8-4-5-10-9(6-8)7-11(2,3)12-10;1-8-4-5-9-7-11(2,3)12-10(9)6-8;1-8-5-4-6-10-9(8)7-11(2,3)12-10;1-8-5-4-6-9-7-11(2,3)12-10(8)9;1-7-5-4-6-10-8(2)9(3)12-11(7)10;1-8-3-6-10(9-4-5-9)11(7-8)12-2;1-8-5-6-10(9(2)7-8)11(3,4)12;1-8(2)12-11-6-5-9(3)10(4)7-11;2*1-8(2)12-11-6-5-9(3)7-10(11)4;1-8(2)12-11-9(3)6-5-7-10(11)4;1-4-7-12-11-6-5-9(2)8-10(11)3;1-8(2)13(11,12)10-6-4-9(3)5-7-10;1-4-13(11,12)10-6-5-8(2)7-9(10)3/h6-8H,3-5H2,1-2H3;5*4-6H,7H2,1-3H3;4-6,8-9H,1-3H3;3,6-7,9H,4-5H2,1-2H3;5-7,12H,1-4H3;4*5-8H,1-4H3;5-6,8H,4,7H2,1-3H3;4-8H,1-3H3;5-7H,4H2,1-3H3
InChIKeyHHFDFMMRTXTGDU-UHFFFAOYSA-N
MW2733.93 g/mol
LogP45.88
Rot. Bonds21

About 1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran

1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran (PubChem CID 158478318) has the molecular formula C175H237F3O17S2 and a molecular weight of 2733.93 g/mol. Its IUPAC name is 1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran
PubChem CID158478318
Molecular FormulaC175H237F3O17S2
Molecular Weight2733.93 g/mol
Exact Mass2731.71
IUPAC Name1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran
SMILESCCCCc1ccc(C)cc1C(F)(F)F.CCCOc1ccc(C)cc1C.CCS(=O)(=O)c1ccc(C)cc1C.COc1cc(C)ccc1C1CC1.Cc1ccc(C(C)(C)O)c(C)c1.Cc1ccc(OC(C)C)c(C)c1.Cc1ccc(OC(C)C)c(C)c1.Cc1ccc(OC(C)C)cc1C.Cc1ccc(S(=O)(=O)C(C)C)cc1.Cc1ccc2c(c1)C(C)(C)CO2.Cc1ccc2c(c1)CC(C)(C)O2.Cc1ccc2c(c1)OC(C)(C)C2.Cc1cccc(C)c1OC(C)C.Cc1cccc2c1CC(C)(C)O2.Cc1cccc2c1OC(C)(C)C2.Cc1cccc2c1OC(C)C2C
InChIInChI=1S/C12H15F3.7C11H14O.6C11H16O.2C10H14O2S/c1-3-4-5-10-7-6-9(2)8-11(10)12(13,14)15;1-8-4-5-10-9(6-8)11(2,3)7-12-10;1-8-4-5-10-9(6-8)7-11(2,3)12-10;1-8-4-5-9-7-11(2,3)12-10(9)6-8;1-8-5-4-6-10-9(8)7-11(2,3)12-10;1-8-5-4-6-9-7-11(2,3)12-10(8)9;1-7-5-4-6-10-8(2)9(3)12-11(7)10;1-8-3-6-10(9-4-5-9)11(7-8)12-2;1-8-5-6-10(9(2)7-8)11(3,4)12;1-8(2)12-11-6-5-9(3)10(4)7-11;2*1-8(2)12-11-6-5-9(3)7-10(11)4;1-8(2)12-11-9(3)6-5-7-10(11)4;1-4-7-12-11-6-5-9(2)8-10(11)3;1-8(2)13(11,12)10-6-4-9(3)5-7-10;1-4-13(11,12)10-6-5-8(2)7-9(10)3/h6-8H,3-5H2,1-2H3;5*4-6H,7H2,1-3H3;4-6,8-9H,1-3H3;3,6-7,9H,4-5H2,1-2H3;5-7,12H,1-4H3;4*5-8H,1-4H3;5-6,8H,4,7H2,1-3H3;4-8H,1-3H3;5-7H,4H2,1-3H3
InChIKeyHHFDFMMRTXTGDU-UHFFFAOYSA-N
XLogP45.88
TPSA199.27 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002733.93
LogP ≤ 545.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran (CID 158478318) is 1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran is CCCCc1ccc(C)cc1C(F)(F)F.CCCOc1ccc(C)cc1C.CCS(=O)(=O)c1ccc(C)cc1C.COc1cc(C)ccc1C1CC1.Cc1ccc(C(C)(C)O)c(C)c1.Cc1ccc(OC(C)C)c(C)c1.Cc1ccc(OC(C)C)c(C)c1.Cc1ccc(OC(C)C)cc1C.Cc1ccc(S(=O)(=O)C(C)C)cc1.Cc1ccc2c(c1)C(C)(C)CO2.Cc1ccc2c(c1)CC(C)(C)O2.Cc1ccc2c(c1)OC(C)(C)C2.Cc1cccc(C)c1OC(C)C.Cc1cccc2c1CC(C)(C)O2.Cc1cccc2c1OC(C)(C)C2.Cc1cccc2c1OC(C)C2C.
What is the InChIKey of 1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran?
The InChIKey is HHFDFMMRTXTGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3.7C11H14O.6C11H16O.2C10H14O2S/c1-3-4-5-10-7-6-9(2)8-11(10)12(13,14)15;1-8-4-5-10-9(6-8)11(2,3)7-12-10;1-8-4-5-10-9(6-8)7-11(2,3)12-10;1-8-4-5-9-7-11(2,3)12-10(9)6-8;1-8-5-4-6-10-9(8)7-11(2,3)12-10;1-8-5-4-6-9-7-11(2,3)12-10(8)9;1-7-5-4-6-10-8(2)9(3)12-11(7)10;1-8-3-6-10(9-4-5-9)11(7-8)12-2;1-8-5-6-10(9(2)7-8)11(3,4)12;1-8(2)12-11-6-5-9(3)10(4)7-11;2*1-8(2)12-11-6-5-9(3)7-10(11)4;1-8(2)12-11-9(3)6-5-7-10(11)4;1-4-7-12-11-6-5-9(2)8-10(11)3;1-8(2)13(11,12)10-6-4-9(3)5-7-10;1-4-13(11,12)10-6-5-8(2)7-9(10)3/h6-8H,3-5H2,1-2H3;5*4-6H,7H2,1-3H3;4-6,8-9H,1-3H3;3,6-7,9H,4-5H2,1-2H3;5-7,12H,1-4H3;4*5-8H,1-4H3;5-6,8H,4,7H2,1-3H3;4-8H,1-3H3;5-7H,4H2,1-3H3.
What are the key properties of 1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran?
1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran has a molecular weight of 2733.93 g/mol, XLogP of 45.88, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methyl-2-(trifluoromethyl)benzene;1-cyclopropyl-2-methoxy-4-methylbenzene;2-(2,4-dimethylphenyl)propan-2-ol;1,2-dimethyl-4-propan-2-yloxybenzene;1,3-dimethyl-2-propan-2-yloxybenzene;bis(2,4-dimethyl-1-propan-2-yloxybenzene);2,4-dimethyl-1-propoxybenzene;1-ethylsulfonyl-2,4-dimethylbenzene;1-methyl-4-propan-2-ylsulfonylbenzene;2,2,4-trimethyl-3H-1-benzofuran;2,2,5-trimethyl-3H-1-benzofuran;2,2,6-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-1-benzofuran;3,3,5-trimethyl-2H-1-benzofuran;2,3,7-trimethyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 158478318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).