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

C16H19ClFNO3 — CID 120673773

IUPAC4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFNO3/c1-9(13-7-6-12(18)8-14(13)17)19-15(20)10-2-4-11(5-3-10)16(21)22/h6-11H,2-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyMAZMXOUISNJKFT-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.55
Rot. Bonds4

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

4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673773) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is 4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673773
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFNO3/c1-9(13-7-6-12(18)8-14(13)17)19-15(20)10-2-4-11(5-3-10)16(21)22/h6-11H,2-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyMAZMXOUISNJKFT-UHFFFAOYSA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 122034889
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
(2R,3S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120934105
4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674116
4-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674056
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438888
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119795513
4-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783143
(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015732
N-[1-(3-fluorophenyl)ethyl]cyclopropanecarboxamide
CID 60630491
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]oxane-4-carboxamide
CID 30972064
4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119330268

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120673773) is 4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is CC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc(F)cc1Cl.
What is the InChIKey of 4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MAZMXOUISNJKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-9(13-7-6-12(18)8-14(13)17)19-15(20)10-2-4-11(5-3-10)16(21)22/h6-11H,2-5H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 327.78 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).