6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H14FNO3 — CID 2865989

IUPAC6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H14FNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19)
InChIKeyNYBMUEVAQMGPNW-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.43
Rot. Bonds3

About 6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2865989) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2865989
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H14FNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19)
InChIKeyNYBMUEVAQMGPNW-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.43
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-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2865989) is 6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1cccc(F)c1.
What is the InChIKey of 6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NYBMUEVAQMGPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2865989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).