2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one

C13H16BrFO — CID 62393913

IUPAC2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
SMILESCc1cc(F)ccc1CC(Br)C(=O)C(C)C
InChIInChI=1S/C13H16BrFO/c1-8(2)13(16)12(14)7-10-4-5-11(15)6-9(10)3/h4-6,8,12H,7H2,1-3H3
InChIKeyOJNSEPJZUPNROU-UHFFFAOYSA-N
MW287.17 g/mol
LogP3.67
Rot. Bonds4

About 2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one

2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one (PubChem CID 62393913) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
PubChem CID62393913
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
SMILESCc1cc(F)ccc1CC(Br)C(=O)C(C)C
InChIInChI=1S/C13H16BrFO/c1-8(2)13(16)12(14)7-10-4-5-11(15)6-9(10)3/h4-6,8,12H,7H2,1-3H3
InChIKeyOJNSEPJZUPNROU-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one
CID 114346459
2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394273
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
CID 62394983
4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350390
1-(3-bromo-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 64671392
3-(4-fluoro-2-methylphenyl)-2-methylpropanal
CID 64665995
1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 130882304
2-bromo-3-(5-fluoro-2-methylphenyl)propanamide
CID 104512974
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311604

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one?
The IUPAC name of 2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one (CID 62393913) is 2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one?
The canonical SMILES for 2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one is Cc1cc(F)ccc1CC(Br)C(=O)C(C)C.
What is the InChIKey of 2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one?
The InChIKey is OJNSEPJZUPNROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c1-8(2)13(16)12(14)7-10-4-5-11(15)6-9(10)3/h4-6,8,12H,7H2,1-3H3.
What are the key properties of 2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one?
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one has a molecular weight of 287.17 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one is sourced from PubChem (CID 62393913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).