2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid

C14H12F3NO3 — CID 79530221

IUPAC2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1NC(=O)C1CC=CC1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)9-5-6-10(13(20)21)11(7-9)18-12(19)8-3-1-2-4-8/h1-2,5-8H,3-4H2,(H,18,19)(H,20,21)
InChIKeyDKFQYZQWKILCTF-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.31
Rot. Bonds3

About 2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid

2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid (PubChem CID 79530221) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid
PubChem CID79530221
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1NC(=O)C1CC=CC1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)9-5-6-10(13(20)21)11(7-9)18-12(19)8-3-1-2-4-8/h1-2,5-8H,3-4H2,(H,18,19)(H,20,21)
InChIKeyDKFQYZQWKILCTF-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501
(1S)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 8849710
2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532829
4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
CID 103791574
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
CID 79532254
N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 2224325
2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid
CID 79812505
2-(furan-2-carbonylamino)-4-(trifluoromethyl)benzoic acid
CID 79530106
5-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
CID 64766907
N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 46616677
2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid
CID 103871095
2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid
CID 62585770

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid (CID 79530221) is 2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)cc1NC(=O)C1CC=CC1.
What is the InChIKey of 2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid?
The InChIKey is DKFQYZQWKILCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)9-5-6-10(13(20)21)11(7-9)18-12(19)8-3-1-2-4-8/h1-2,5-8H,3-4H2,(H,18,19)(H,20,21).
What are the key properties of 2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid?
2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid has a molecular weight of 299.25 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 79530221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).