1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene

C27H32F2 — CID 138718024

IUPAC1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene
SMILESCc1ccc(CCc2ccc(C)c(C3CCCCC3)c2F)c(C2=CCCC2)c1F
InChIInChI=1S/C27H32F2/c1-18-12-15-23(27(29)24(18)20-8-4-3-5-9-20)17-16-22-14-13-19(2)26(28)25(22)21-10-6-7-11-21/h10,12-15,20H,3-9,11,16-17H2,1-2H3
InChIKeyCHVBNPOXHUNQCO-UHFFFAOYSA-N
MW394.55 g/mol
LogP7.98
Rot. Bonds5

About 1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene

1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene (PubChem CID 138718024) has the molecular formula C27H32F2 and a molecular weight of 394.55 g/mol. Its IUPAC name is 1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene
PubChem CID138718024
Molecular FormulaC27H32F2
Molecular Weight394.55 g/mol
Exact Mass394.25
IUPAC Name1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene
SMILESCc1ccc(CCc2ccc(C)c(C3CCCCC3)c2F)c(C2=CCCC2)c1F
InChIInChI=1S/C27H32F2/c1-18-12-15-23(27(29)24(18)20-8-4-3-5-9-20)17-16-22-14-13-19(2)26(28)25(22)21-10-6-7-11-21/h10,12-15,20H,3-9,11,16-17H2,1-2H3
InChIKeyCHVBNPOXHUNQCO-UHFFFAOYSA-N
XLogP7.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene?
The IUPAC name of 1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene (CID 138718024) is 1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene.
What is the SMILES notation for 1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene?
The canonical SMILES for 1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene is Cc1ccc(CCc2ccc(C)c(C3CCCCC3)c2F)c(C2=CCCC2)c1F.
What is the InChIKey of 1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene?
The InChIKey is CHVBNPOXHUNQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2/c1-18-12-15-23(27(29)24(18)20-8-4-3-5-9-20)17-16-22-14-13-19(2)26(28)25(22)21-10-6-7-11-21/h10,12-15,20H,3-9,11,16-17H2,1-2H3.
What are the key properties of 1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene?
1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene has a molecular weight of 394.55 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene is sourced from PubChem (CID 138718024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).