(1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid

C14H12BrFO3 — CID 135305918

IUPAC(1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFO3/c15-8-5-6-11(12(16)7-8)13(17)9-3-1-2-4-10(9)14(18)19/h1-2,5-7,9-10H,3-4H2,(H,18,19)/t9-,10-/m0/s1
InChIKeyGGMCCGGNSYFCMT-UWVGGRQHSA-N
MW327.15 g/mol
LogP3.44
Rot. Bonds3

About (1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 135305918) has the molecular formula C14H12BrFO3 and a molecular weight of 327.15 g/mol. Its IUPAC name is (1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID135305918
Molecular FormulaC14H12BrFO3
Molecular Weight327.15 g/mol
Exact Mass326.00
IUPAC Name(1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFO3/c15-8-5-6-11(12(16)7-8)13(17)9-3-1-2-4-10(9)14(18)19/h1-2,5-7,9-10H,3-4H2,(H,18,19)/t9-,10-/m0/s1
InChIKeyGGMCCGGNSYFCMT-UWVGGRQHSA-N
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.44
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

(4-bromo-2-fluorophenyl)-(3,5-dimethylcyclohexyl)methanone
CID 114905837
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(4-bromo-2-fluorophenyl)-(4-ethylcyclohexyl)methanone
CID 114905882
2-bromo-1-(4-bromo-2-fluorophenyl)-2,2-difluoroethanone
CID 130137043
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid
CID 119203138
4-[(4-bromo-2-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79210007
4-bromo-N-(3,5-dimethylcyclohexyl)-2-fluorobenzamide
CID 64722332
(4-bromo-2-fluorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 17446861
3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781568
2-(5-bromo-2-fluorophenyl)cyclopentane-1-carboxylic acid
CID 81007752
(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962097

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid (CID 135305918) is (1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1C(=O)c1ccc(Br)cc1F.
What is the InChIKey of (1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GGMCCGGNSYFCMT-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H12BrFO3/c15-8-5-6-11(12(16)7-8)13(17)9-3-1-2-4-10(9)14(18)19/h1-2,5-7,9-10H,3-4H2,(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 327.15 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(4-bromo-2-fluorobenzoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 135305918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).