3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid

C16H19F2NO3 — CID 99819377

IUPAC3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C16H19F2NO3/c17-16(18)9-7-12(8-10-16)15(22)19-13-4-1-11(2-5-13)3-6-14(20)21/h1-2,4-5,12H,3,6-10H2,(H,19,22)(H,20,21)
InChIKeyLRWLXISPPRDEKC-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.47
Rot. Bonds5

About 3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid

3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid (PubChem CID 99819377) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
PubChem CID99819377
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C16H19F2NO3/c17-16(18)9-7-12(8-10-16)15(22)19-13-4-1-11(2-5-13)3-6-14(20)21/h1-2,4-5,12H,3,6-10H2,(H,19,22)(H,20,21)
InChIKeyLRWLXISPPRDEKC-UHFFFAOYSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid
CID 120530791
3-[4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]phenyl]propanoic acid
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4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid
CID 119180032
3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid
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3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid
CID 98870422
3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 119252241
N-[4-(2-phenylethylamino)phenyl]cyclopropanecarboxamide
CID 28660333
3-[4-(pyrrolidine-2-carbonylamino)phenyl]propanoic acid
CID 115339993
3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid
CID 120687981
N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide
CID 114310257
3-[4-(carboniodidoylamino)phenyl]propanoic acid
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3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid
CID 115339436

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid (CID 99819377) is 3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)C2CCC(F)(F)CC2)cc1.
What is the InChIKey of 3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid?
The InChIKey is LRWLXISPPRDEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c17-16(18)9-7-12(8-10-16)15(22)19-13-4-1-11(2-5-13)3-6-14(20)21/h1-2,4-5,12H,3,6-10H2,(H,19,22)(H,20,21).
What are the key properties of 3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid?
3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid has a molecular weight of 311.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 99819377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).