4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

C15H18F2N2O3 — CID 122078754

IUPAC4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cccc(C(F)F)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H18F2N2O3/c16-13(17)10-2-1-3-12(8-10)19-15(22)18-11-6-4-9(5-7-11)14(20)21/h1-3,8-9,11,13H,4-7H2,(H,20,21)(H2,18,19,22)
InChIKeyHQPIEWHIQGJYAT-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.39
Rot. Bonds4

About 4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122078754) has the molecular formula C15H18F2N2O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122078754
Molecular FormulaC15H18F2N2O3
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cccc(C(F)F)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H18F2N2O3/c16-13(17)10-2-1-3-12(8-10)19-15(22)18-11-6-4-9(5-7-11)14(20)21/h1-3,8-9,11,13H,4-7H2,(H,20,21)(H2,18,19,22)
InChIKeyHQPIEWHIQGJYAT-UHFFFAOYSA-N
XLogP3.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
4-[(3-phenoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122084514
1-[3-(1-aminoethyl)phenyl]-3-cyclopentylurea
CID 61339811
1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078756
4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078651
cis-(1R,3S)-3-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321479
cis-(1R,3S)-3-[(3-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320365
1-[3-[1-(methylamino)ethyl]phenyl]-3-(oxan-4-yl)urea
CID 61339515
4-[[3-(furan-3-carbonylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078447
4-[(3-cyclopropyl-4-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092618
4-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088510

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122078754) is 4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1cccc(C(F)F)c1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HQPIEWHIQGJYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O3/c16-13(17)10-2-1-3-12(8-10)19-15(22)18-11-6-4-9(5-7-11)14(20)21/h1-3,8-9,11,13H,4-7H2,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122078754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).