2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C15H17ClFNO3 — CID 62537256

IUPAC2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c16-12-7-9(5-6-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h5-7,10-11H,1-4,8H2,(H,18,19)(H,20,21)
InChIKeyIALUBEMKZZELEK-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.99
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 62537256) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID62537256
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c16-12-7-9(5-6-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h5-7,10-11H,1-4,8H2,(H,18,19)(H,20,21)
InChIKeyIALUBEMKZZELEK-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42339176
cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129379157
N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide
CID 64568354
2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977329
2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 103248806
cis-(1S,2R)-2-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1265526
2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 103042286
2-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978789
N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006866
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 62537256) is 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IALUBEMKZZELEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c16-12-7-9(5-6-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h5-7,10-11H,1-4,8H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 313.76 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62537256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).