6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H13F2NO3 — CID 2931259

IUPAC6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C14H13F2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)
InChIKeyBKYTYIUGTAYALG-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.57
Rot. Bonds3

About 6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2931259) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2931259
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C14H13F2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)
InChIKeyBKYTYIUGTAYALG-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.57
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-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2931259) is 6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BKYTYIUGTAYALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20).
What are the key properties of 6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2931259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).