2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid

C14H12ClFO3 — CID 146004281

IUPAC2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)c2cc(F)cc(Cl)c2)CCCC1
InChIInChI=1S/C14H12ClFO3/c15-9-5-8(6-10(16)7-9)13(17)11-3-1-2-4-12(11)14(18)19/h5-7H,1-4H2,(H,18,19)
InChIKeyZQVMDMQIRMGDIV-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.62
Rot. Bonds3

About 2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid

2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid (PubChem CID 146004281) has the molecular formula C14H12ClFO3 and a molecular weight of 282.70 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid
PubChem CID146004281
Molecular FormulaC14H12ClFO3
Molecular Weight282.70 g/mol
Exact Mass282.05
IUPAC Name2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)c2cc(F)cc(Cl)c2)CCCC1
InChIInChI=1S/C14H12ClFO3/c15-9-5-8(6-10(16)7-9)13(17)11-3-1-2-4-12(11)14(18)19/h5-7H,1-4H2,(H,18,19)
InChIKeyZQVMDMQIRMGDIV-UHFFFAOYSA-N
XLogP3.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid
CID 146004393
(3-chloro-5-fluorophenyl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724818
cyclohexene-1,2-dicarboxylic acid
CID 6958
2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid
CID 146004410
3-chloro-5-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzamide
CID 122569574
(3-chloro-5-fluorophenyl)-[4-(1,3-dioxolan-2-yl)phenyl]methanone
CID 24726737
2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 134117063
(3-chloro-5-fluorophenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone
CID 24724477
2-bromo-1-(3-chloro-5-fluorophenyl)ethanone
CID 86639184
(3,4-dichlorophenyl)-(3,5-difluorophenyl)methanone
CID 2758085
[(1E)-cycloocten-1-yl]-(3,5-difluorophenyl)methanone
CID 106651781
(3-amino-5-fluorophenyl)-(2,4,6-trichlorophenyl)methanone
CID 105350243

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid (CID 146004281) is 2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)c2cc(F)cc(Cl)c2)CCCC1.
What is the InChIKey of 2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid?
The InChIKey is ZQVMDMQIRMGDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFO3/c15-9-5-8(6-10(16)7-9)13(17)11-3-1-2-4-12(11)14(18)19/h5-7H,1-4H2,(H,18,19).
What are the key properties of 2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid?
2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid has a molecular weight of 282.70 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 146004281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).