1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid

C17H22F2O2 — CID 65423928

IUPAC1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(Cc2ccc(F)cc2F)(C(=O)O)CC1
InChIInChI=1S/C17H22F2O2/c1-2-3-12-6-8-17(9-7-12,16(20)21)11-13-4-5-14(18)10-15(13)19/h4-5,10,12H,2-3,6-9,11H2,1H3,(H,20,21)
InChIKeyAUIVGBRISYZLJY-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.57
Rot. Bonds5

About 1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 65423928) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID65423928
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(Cc2ccc(F)cc2F)(C(=O)O)CC1
InChIInChI=1S/C17H22F2O2/c1-2-3-12-6-8-17(9-7-12,16(20)21)11-13-4-5-14(18)10-15(13)19/h4-5,10,12H,2-3,6-9,11H2,1H3,(H,20,21)
InChIKeyAUIVGBRISYZLJY-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534
1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423548
1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65401902
4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 102879847
1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425291
1-[(4-chlorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425479
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65424126
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 102621060
1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423354
1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexan-1-ol
CID 55186945

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid (CID 65423928) is 1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(Cc2ccc(F)cc2F)(C(=O)O)CC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is AUIVGBRISYZLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-2-3-12-6-8-17(9-7-12,16(20)21)11-13-4-5-14(18)10-15(13)19/h4-5,10,12H,2-3,6-9,11H2,1H3,(H,20,21).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 296.36 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65423928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).