3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C14H16F2N2O3 — CID 63043354

IUPAC3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)ccc1F)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H16F2N2O3/c15-9-4-5-11(16)12(7-9)18-14(21)17-10-3-1-2-8(6-10)13(19)20/h4-5,7-8,10H,1-3,6H2,(H,19,20)(H2,17,18,21)
InChIKeyYJMMTQFRNXDTED-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.73
Rot. Bonds3

About 3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 63043354) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID63043354
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)ccc1F)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H16F2N2O3/c15-9-4-5-11(16)12(7-9)18-14(21)17-10-3-1-2-8(6-10)13(19)20/h4-5,7-8,10H,1-3,6H2,(H,19,20)(H2,17,18,21)
InChIKeyYJMMTQFRNXDTED-UHFFFAOYSA-N
XLogP2.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-fluoro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042823
4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622
cis-(1R,3S)-3-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319305
1-(2-bromo-5-fluorophenyl)-3-cyclobutylurea
CID 103755930
cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319928
3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid
CID 107527659
3-[(4-fluoro-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107013540
1-(5-chloro-2-fluorophenyl)-3-cyclohexylurea
CID 47103534
N-cyclohexyl-N'-(2,5-difluorophenyl)oxamide
CID 7585081
cis-(1R,3S)-3-[(3,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324149
3-amino-N-(2,5-difluorophenyl)cyclohexane-1-carboxamide
CID 55146164
cis-(1R,3S)-3-[(2,4-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324030

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 63043354) is 3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1cc(F)ccc1F)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YJMMTQFRNXDTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c15-9-4-5-11(16)12(7-9)18-14(21)17-10-3-1-2-8(6-10)13(19)20/h4-5,7-8,10H,1-3,6H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63043354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).