4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C14H16ClFN2O3 — CID 107368708

IUPAC4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)cc(Cl)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H16ClFN2O3/c15-9-5-10(16)7-12(6-9)18-14(21)17-11-3-1-8(2-4-11)13(19)20/h5-8,11H,1-4H2,(H,19,20)(H2,17,18,21)
InChIKeyGTNJDMFXIHKBTE-UHFFFAOYSA-N
MW314.74 g/mol
LogP3.24
Rot. Bonds3

About 4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 107368708) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID107368708
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)cc(Cl)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H16ClFN2O3/c15-9-5-10(16)7-12(6-9)18-14(21)17-11-3-1-8(2-4-11)13(19)20/h5-8,11H,1-4H2,(H,19,20)(H2,17,18,21)
InChIKeyGTNJDMFXIHKBTE-UHFFFAOYSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107368735
cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320322
4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622
4-[(3-cyclopropyl-4-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092618
cis-(1R,3S)-3-[(3,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324149
4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094174
cis-(1R,3S)-3-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319305
1-(3-chloro-5-fluorophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 86804730
4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092526
2-[(3-chloro-5-fluorophenyl)carbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 107368667
4-(thiophen-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 66355665
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea
CID 116699316

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 107368708) is 4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1cc(F)cc(Cl)c1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is GTNJDMFXIHKBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c15-9-5-10(16)7-12(6-9)18-14(21)17-11-3-1-8(2-4-11)13(19)20/h5-8,11H,1-4H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 314.74 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107368708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).