6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid

C14H12F2O3 — CID 146004367

IUPAC6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H12F2O3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-2,5-7,9-10H,3-4H2,(H,18,19)
InChIKeySEISVCBUJWEPMW-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.81
Rot. Bonds3

About 6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid

6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 146004367) has the molecular formula C14H12F2O3 and a molecular weight of 266.24 g/mol. Its IUPAC name is 6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID146004367
Molecular FormulaC14H12F2O3
Molecular Weight266.24 g/mol
Exact Mass266.08
IUPAC Name6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H12F2O3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-2,5-7,9-10H,3-4H2,(H,18,19)
InChIKeySEISVCBUJWEPMW-UHFFFAOYSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid
CID 146004266
(1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid
CID 10925192
(3,4-difluorophenyl)-(2-methyloxolan-3-yl)methanone
CID 79758215
(1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid
CID 135305918
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45313215
2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004288
(3,4-difluorophenyl)-(5-methyloxolan-3-yl)methanone
CID 114824695
2-adamantyl-(3,4-difluorophenyl)methanone
CID 81100525
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42889557
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid (CID 146004367) is 6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SEISVCBUJWEPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-2,5-7,9-10H,3-4H2,(H,18,19).
What are the key properties of 6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid?
6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 266.24 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 146004367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).