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

C14H16ClFN2O3 — CID 61468561

IUPAC1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(Cl)c(F)c1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H16ClFN2O3/c15-10-5-4-9(8-11(10)16)17-13(21)18-14(12(19)20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,19,20)(H2,17,18,21)
InChIKeyCEMTWYXPPJIROF-UHFFFAOYSA-N
MW314.74 g/mol
LogP3.39
Rot. Bonds3

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

1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 61468561) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID61468561
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(Cl)c(F)c1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H16ClFN2O3/c15-10-5-4-9(8-11(10)16)17-13(21)18-14(12(19)20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,19,20)(H2,17,18,21)
InChIKeyCEMTWYXPPJIROF-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270
1-[(4-fluoro-3-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 62813931
1-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61199392
1-[[(4-chloro-3-fluorophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434138
1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81164066
1-[(2-chloro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107627959
1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107576432
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 113364175
1-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 166235429
1-[(2,4-dichlorophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81160963
1-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 81280606

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 61468561) is 1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(Cl)c(F)c1)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is CEMTWYXPPJIROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c15-10-5-4-9(8-11(10)16)17-13(21)18-14(12(19)20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 314.74 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61468561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).