4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one

C13H12BrFO — CID 83262483

IUPAC4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one
SMILESO=C1CC=C(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H12BrFO/c14-12-8-10(3-6-13(12)15)7-9-1-4-11(16)5-2-9/h1,3,6,8H,2,4-5,7H2
InChIKeyXWIJEVWMNPFIST-UHFFFAOYSA-N
MW283.14 g/mol
LogP3.81
Rot. Bonds2

About 4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one

4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one (PubChem CID 83262483) has the molecular formula C13H12BrFO and a molecular weight of 283.14 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one
PubChem CID83262483
Molecular FormulaC13H12BrFO
Molecular Weight283.14 g/mol
Exact Mass282.01
IUPAC Name4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one
SMILESO=C1CC=C(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H12BrFO/c14-12-8-10(3-6-13(12)15)7-9-1-4-11(16)5-2-9/h1,3,6,8H,2,4-5,7H2
InChIKeyXWIJEVWMNPFIST-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one
CID 65174218
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one
CID 83261532
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-2,5-dione
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4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one
CID 83196900
2-(3-bromo-4-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447608
2-(3-bromo-4-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 63411740
(3-bromo-4-fluorophenyl)methylboronic acid
CID 63701989
1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543625
3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
CID 116551731
1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium
CID 7439362

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one (CID 83262483) is 4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one is O=C1CC=C(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one?
The InChIKey is XWIJEVWMNPFIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFO/c14-12-8-10(3-6-13(12)15)7-9-1-4-11(16)5-2-9/h1,3,6,8H,2,4-5,7H2.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one?
4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one has a molecular weight of 283.14 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one is sourced from PubChem (CID 83262483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).