2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid

C13H10F3NO3 — CID 5270712

IUPAC2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(F)c(F)c2F)CCC1
InChIInChI=1S/C13H10F3NO3/c14-8-4-5-9(11(16)10(8)15)17-12(18)6-2-1-3-7(6)13(19)20/h4-5H,1-3H2,(H,17,18)(H,19,20)
InChIKeyDGFCQVSCSIBMIQ-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.61
Rot. Bonds3

About 2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid

2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 5270712) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID5270712
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(F)c(F)c2F)CCC1
InChIInChI=1S/C13H10F3NO3/c14-8-4-5-9(11(16)10(8)15)17-12(18)6-2-1-3-7(6)13(19)20/h4-5H,1-3H2,(H,17,18)(H,19,20)
InChIKeyDGFCQVSCSIBMIQ-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid (CID 5270712) is 2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2ccc(F)c(F)c2F)CCC1.
What is the InChIKey of 2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is DGFCQVSCSIBMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c14-8-4-5-9(11(16)10(8)15)17-12(18)6-2-1-3-7(6)13(19)20/h4-5H,1-3H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid?
2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 285.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 5270712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).