6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H12BrF2NO3 — CID 102846194

IUPAC6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H12BrF2NO3/c15-9-5-12(11(17)6-10(9)16)18-13(19)7-3-1-2-4-8(7)14(20)21/h1-2,5-8H,3-4H2,(H,18,19)(H,20,21)
InChIKeyLGBYWFJRZNUWRT-UHFFFAOYSA-N
MW360.15 g/mol
LogP3.33
Rot. Bonds3

About 6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 102846194) has the molecular formula C14H12BrF2NO3 and a molecular weight of 360.15 g/mol. Its IUPAC name is 6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID102846194
Molecular FormulaC14H12BrF2NO3
Molecular Weight360.15 g/mol
Exact Mass359.00
IUPAC Name6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H12BrF2NO3/c15-9-5-12(11(17)6-10(9)16)18-13(19)7-3-1-2-4-8(7)14(20)21/h1-2,5-8H,3-4H2,(H,18,19)(H,20,21)
InChIKeyLGBYWFJRZNUWRT-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 102852552
(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103775279
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 102854411
6-[(4-fluoro-2-iodophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 79769289
(1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40812348
4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390949
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
N-(5-bromo-2,4-difluorophenyl)-4-(ethylamino)oxolane-3-carboxamide
CID 102853704
(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962097
N-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 102848007
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 102846194) is 6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1cc(Br)c(F)cc1F.
What is the InChIKey of 6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LGBYWFJRZNUWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO3/c15-9-5-12(11(17)6-10(9)16)18-13(19)7-3-1-2-4-8(7)14(20)21/h1-2,5-8H,3-4H2,(H,18,19)(H,20,21).
What are the key properties of 6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 360.15 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 102846194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).