2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid

C13H14ClFO2 — CID 103042286

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFO2/c14-11-7-8(4-5-12(11)15)6-9-2-1-3-10(9)13(16)17/h4-5,7,9-10H,1-3,6H2,(H,16,17)
InChIKeyKPXOLLIMSNFTHD-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.52
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid

2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 103042286) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
PubChem CID103042286
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFO2/c14-11-7-8(4-5-12(11)15)6-9-2-1-3-10(9)13(16)17/h4-5,7,9-10H,1-3,6H2,(H,16,17)
InChIKeyKPXOLLIMSNFTHD-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114862572
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81157197
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]propan-2-amine
CID 103042330
2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 103248806
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
1-[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]-N-methylmethanamine
CID 103042334
2-chloro-4-(cyclopropylmethyl)-1-fluorobenzene
CID 155293823
trans-(1R,2R)-2-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993220
3-[(3-chloro-4-fluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 103041667
2-[(2-chloro-4-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 106870913
2-[(4-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 81009457

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid (CID 103042286) is 2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is KPXOLLIMSNFTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c14-11-7-8(4-5-12(11)15)6-9-2-1-3-10(9)13(16)17/h4-5,7,9-10H,1-3,6H2,(H,16,17).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid?
2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 256.70 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103042286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).