6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H16FNO3 — CID 2918289

IUPAC6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)C2CC=CCC2C(=O)O)c1
InChIInChI=1S/C15H16FNO3/c1-9-6-7-12(16)13(8-9)17-14(18)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyUCXAITHANWQUDR-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.74
Rot. Bonds3

About 6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2918289) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2918289
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)C2CC=CCC2C(=O)O)c1
InChIInChI=1S/C15H16FNO3/c1-9-6-7-12(16)13(8-9)17-14(18)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyUCXAITHANWQUDR-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2918289) is 6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(F)c(NC(=O)C2CC=CCC2C(=O)O)c1.
What is the InChIKey of 6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UCXAITHANWQUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-9-6-7-12(16)13(8-9)17-14(18)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluoro-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2918289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).