1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid

C24H28F2O2 — CID 67939995

IUPAC1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)(c2ccc(CCc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C24H28F2O2/c1-2-3-17-12-14-24(15-13-17,23(27)28)20-9-6-18(7-10-20)4-5-19-8-11-21(25)22(26)16-19/h6-11,16-17H,2-5,12-15H2,1H3,(H,27,28)
InChIKeyPHRKJLVWECDKPZ-UHFFFAOYSA-N
MW386.48 g/mol
LogP6.06
Rot. Bonds7

About 1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid

1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 67939995) has the molecular formula C24H28F2O2 and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID67939995
Molecular FormulaC24H28F2O2
Molecular Weight386.48 g/mol
Exact Mass386.21
IUPAC Name1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)(c2ccc(CCc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C24H28F2O2/c1-2-3-17-12-14-24(15-13-17,23(27)28)20-9-6-18(7-10-20)4-5-19-8-11-21(25)22(26)16-19/h6-11,16-17H,2-5,12-15H2,1H3,(H,27,28)
InChIKeyPHRKJLVWECDKPZ-UHFFFAOYSA-N
XLogP6.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid (CID 67939995) is 1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)(c2ccc(CCc3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of 1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is PHRKJLVWECDKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O2/c1-2-3-17-12-14-24(15-13-17,23(27)28)20-9-6-18(7-10-20)4-5-19-8-11-21(25)22(26)16-19/h6-11,16-17H,2-5,12-15H2,1H3,(H,27,28).
What are the key properties of 1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 386.48 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67939995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).