1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene

C79H106F4O3S2 — CID 162125083

IUPAC1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESCC(C)c1cccc2c1OCC2.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1F.CCOc1ccccc1C(C)C.COc1ccccc1C(C)C.CSc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccsc1C(C)C
InChIInChI=1S/C11H14O.C11H16O.C10H11F3.C10H14O.C10H14S.C10H14.C9H11F.C8H12S/c1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-4-12-11-8-6-5-7-10(11)9(2)3;1-7(2)8-5-3-4-6-9(8)10(11,12)13;2*1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10;1-6(2)8-7(3)4-5-9-8/h3-5,8H,6-7H2,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3;2*4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-6H,1-3H3
InChIKeyZHXKQYACBSVGJR-UHFFFAOYSA-N
MW1243.84 g/mol
LogP25.38
Rot. Bonds12

About 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene

1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene (PubChem CID 162125083) has the molecular formula C79H106F4O3S2 and a molecular weight of 1243.84 g/mol. Its IUPAC name is 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene
PubChem CID162125083
Molecular FormulaC79H106F4O3S2
Molecular Weight1243.84 g/mol
Exact Mass1242.75
IUPAC Name1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESCC(C)c1cccc2c1OCC2.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1F.CCOc1ccccc1C(C)C.COc1ccccc1C(C)C.CSc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccsc1C(C)C
InChIInChI=1S/C11H14O.C11H16O.C10H11F3.C10H14O.C10H14S.C10H14.C9H11F.C8H12S/c1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-4-12-11-8-6-5-7-10(11)9(2)3;1-7(2)8-5-3-4-6-9(8)10(11,12)13;2*1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10;1-6(2)8-7(3)4-5-9-8/h3-5,8H,6-7H2,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3;2*4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-6H,1-3H3
InChIKeyZHXKQYACBSVGJR-UHFFFAOYSA-N
XLogP25.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.84
LogP ≤ 525.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene (CID 162125083) is 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene is CC(C)c1cccc2c1OCC2.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1F.CCOc1ccccc1C(C)C.COc1ccccc1C(C)C.CSc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccsc1C(C)C.
What is the InChIKey of 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene?
The InChIKey is ZHXKQYACBSVGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C11H16O.C10H11F3.C10H14O.C10H14S.C10H14.C9H11F.C8H12S/c1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-4-12-11-8-6-5-7-10(11)9(2)3;1-7(2)8-5-3-4-6-9(8)10(11,12)13;2*1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10;1-6(2)8-7(3)4-5-9-8/h3-5,8H,6-7H2,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3;2*4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-6H,1-3H3.
What are the key properties of 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene?
1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene has a molecular weight of 1243.84 g/mol, XLogP of 25.38, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 162125083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).