1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile

C105H151F2NO9S — CID 161131870

IUPAC1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C(C)C)cc1C#N.CC(C)Oc1cccc(C(C)C)c1F.CC(C)c1ccc(C2(O)CCC2)cc1.CC(C)c1ccc(C2(O)CCCCC2)cc1.CC(C)c1ccc(S(=O)(=O)C(C)F)cc1.CCc1ccc(C(C)C)cc1C.COc1cc(C(C)C)ccc1OCCC(C)C.Cc1cc(C(C)C)ccc1C1(O)CCC1
InChIInChI=1S/C15H24O2.C15H22O.C14H20O.C13H17NO.C13H18O.C12H17FO.C12H18.C11H15FO2S/c1-11(2)8-9-17-14-7-6-13(12(3)4)10-15(14)16-5;1-12(2)13-6-8-14(9-7-13)15(16)10-4-3-5-11-15;1-10(2)12-5-6-13(11(3)9-12)14(15)7-4-8-14;1-9(2)11-5-6-13(15-10(3)4)12(7-11)8-14;1-10(2)11-4-6-12(7-5-11)13(14)8-3-9-13;1-8(2)10-6-5-7-11(12(10)13)14-9(3)4;1-5-11-6-7-12(9(2)3)8-10(11)4;1-8(2)10-4-6-11(7-5-10)15(13,14)9(3)12/h6-7,10-12H,8-9H2,1-5H3;6-9,12,16H,3-5,10-11H2,1-2H3;5-6,9-10,15H,4,7-8H2,1-3H3;5-7,9-10H,1-4H3;4-7,10,14H,3,8-9H2,1-2H3;5-9H,1-4H3;6-9H,5H2,1-4H3;4-9H,1-3H3
InChIKeyUMHIKFIINKQKGJ-UHFFFAOYSA-N
MW1641.42 g/mol
LogP28.66
Rot. Bonds23

About 1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile

1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile (PubChem CID 161131870) has the molecular formula C105H151F2NO9S and a molecular weight of 1641.42 g/mol. Its IUPAC name is 1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile
PubChem CID161131870
Molecular FormulaC105H151F2NO9S
Molecular Weight1641.42 g/mol
Exact Mass1640.11
IUPAC Name1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C(C)C)cc1C#N.CC(C)Oc1cccc(C(C)C)c1F.CC(C)c1ccc(C2(O)CCC2)cc1.CC(C)c1ccc(C2(O)CCCCC2)cc1.CC(C)c1ccc(S(=O)(=O)C(C)F)cc1.CCc1ccc(C(C)C)cc1C.COc1cc(C(C)C)ccc1OCCC(C)C.Cc1cc(C(C)C)ccc1C1(O)CCC1
InChIInChI=1S/C15H24O2.C15H22O.C14H20O.C13H17NO.C13H18O.C12H17FO.C12H18.C11H15FO2S/c1-11(2)8-9-17-14-7-6-13(12(3)4)10-15(14)16-5;1-12(2)13-6-8-14(9-7-13)15(16)10-4-3-5-11-15;1-10(2)12-5-6-13(11(3)9-12)14(15)7-4-8-14;1-9(2)11-5-6-13(15-10(3)4)12(7-11)8-14;1-10(2)11-4-6-12(7-5-11)13(14)8-3-9-13;1-8(2)10-6-5-7-11(12(10)13)14-9(3)4;1-5-11-6-7-12(9(2)3)8-10(11)4;1-8(2)10-4-6-11(7-5-10)15(13,14)9(3)12/h6-7,10-12H,8-9H2,1-5H3;6-9,12,16H,3-5,10-11H2,1-2H3;5-6,9-10,15H,4,7-8H2,1-3H3;5-7,9-10H,1-4H3;4-7,10,14H,3,8-9H2,1-2H3;5-9H,1-4H3;6-9H,5H2,1-4H3;4-9H,1-3H3
InChIKeyUMHIKFIINKQKGJ-UHFFFAOYSA-N
XLogP28.66
TPSA155.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001641.42
LogP ≤ 528.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile?
The IUPAC name of 1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile (CID 161131870) is 1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(C(C)C)cc1C#N.CC(C)Oc1cccc(C(C)C)c1F.CC(C)c1ccc(C2(O)CCC2)cc1.CC(C)c1ccc(C2(O)CCCCC2)cc1.CC(C)c1ccc(S(=O)(=O)C(C)F)cc1.CCc1ccc(C(C)C)cc1C.COc1cc(C(C)C)ccc1OCCC(C)C.Cc1cc(C(C)C)ccc1C1(O)CCC1.
What is the InChIKey of 1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile?
The InChIKey is UMHIKFIINKQKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2.C15H22O.C14H20O.C13H17NO.C13H18O.C12H17FO.C12H18.C11H15FO2S/c1-11(2)8-9-17-14-7-6-13(12(3)4)10-15(14)16-5;1-12(2)13-6-8-14(9-7-13)15(16)10-4-3-5-11-15;1-10(2)12-5-6-13(11(3)9-12)14(15)7-4-8-14;1-9(2)11-5-6-13(15-10(3)4)12(7-11)8-14;1-10(2)11-4-6-12(7-5-11)13(14)8-3-9-13;1-8(2)10-6-5-7-11(12(10)13)14-9(3)4;1-5-11-6-7-12(9(2)3)8-10(11)4;1-8(2)10-4-6-11(7-5-10)15(13,14)9(3)12/h6-7,10-12H,8-9H2,1-5H3;6-9,12,16H,3-5,10-11H2,1-2H3;5-6,9-10,15H,4,7-8H2,1-3H3;5-7,9-10H,1-4H3;4-7,10,14H,3,8-9H2,1-2H3;5-9H,1-4H3;6-9H,5H2,1-4H3;4-9H,1-3H3.
What are the key properties of 1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile?
1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile has a molecular weight of 1641.42 g/mol, XLogP of 28.66, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-3-propan-2-yloxybenzene;2-methoxy-1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(2-methyl-4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;1-(4-propan-2-ylphenyl)cyclohexan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 161131870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).