1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid

C17H22ClFO2 — CID 65425291

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(Cc2c(F)cccc2Cl)(C(=O)O)CC1
InChIInChI=1S/C17H22ClFO2/c1-2-4-12-7-9-17(10-8-12,16(20)21)11-13-14(18)5-3-6-15(13)19/h3,5-6,12H,2,4,7-11H2,1H3,(H,20,21)
InChIKeyFFPOWZSEELYWGJ-UHFFFAOYSA-N
MW312.81 g/mol
LogP5.08
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid

1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 65425291) has the molecular formula C17H22ClFO2 and a molecular weight of 312.81 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID65425291
Molecular FormulaC17H22ClFO2
Molecular Weight312.81 g/mol
Exact Mass312.13
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(Cc2c(F)cccc2Cl)(C(=O)O)CC1
InChIInChI=1S/C17H22ClFO2/c1-2-4-12-7-9-17(10-8-12,16(20)21)11-13-14(18)5-3-6-15(13)19/h3,5-6,12H,2,4,7-11H2,1H3,(H,20,21)
InChIKeyFFPOWZSEELYWGJ-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.81
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423548
1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcycloheptan-1-ol
CID 65090912
1-[(4-chlorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425479
[4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol
CID 66026724
1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423354
1-[(2,6-dichlorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63407468
1-[(2-chloro-6-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 67421202
1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65424126
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008
1-[(3-methoxyphenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425480
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 63406990
1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid
CID 63403119

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid (CID 65425291) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(Cc2c(F)cccc2Cl)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is FFPOWZSEELYWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFO2/c1-2-4-12-7-9-17(10-8-12,16(20)21)11-13-14(18)5-3-6-15(13)19/h3,5-6,12H,2,4,7-11H2,1H3,(H,20,21).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 312.81 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65425291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).