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

C10H10BrFO — CID 130882304

IUPAC1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
SMILESCc1cc(F)ccc1CC(=O)CBr
InChIInChI=1S/C10H10BrFO/c1-7-4-9(12)3-2-8(7)5-10(13)6-11/h2-4H,5-6H2,1H3
InChIKeyBUVFFTMAHVPQIU-UHFFFAOYSA-N
MW245.09 g/mol
LogP2.64
Rot. Bonds3

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

1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one (PubChem CID 130882304) has the molecular formula C10H10BrFO and a molecular weight of 245.09 g/mol. Its IUPAC name is 1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
PubChem CID130882304
Molecular FormulaC10H10BrFO
Molecular Weight245.09 g/mol
Exact Mass243.99
IUPAC Name1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
SMILESCc1cc(F)ccc1CC(=O)CBr
InChIInChI=1S/C10H10BrFO/c1-7-4-9(12)3-2-8(7)5-10(13)6-11/h2-4H,5-6H2,1H3
InChIKeyBUVFFTMAHVPQIU-UHFFFAOYSA-N
XLogP2.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 52.64
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-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one
CID 130852101
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
1-(dimethylamino)-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347298
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one
CID 114347174
1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one
CID 114347218
4-(dimethylamino)-1-(4-fluoro-2-methylphenyl)butan-2-one
CID 114347338
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one
CID 131401684
1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
1-cyclopentyl-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 115812569
1-(cyclopropylamino)-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114350364
1-(2-bromoethyl)-4-fluoro-2-methylbenzene
CID 62802439

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one (CID 130882304) is 1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one is Cc1cc(F)ccc1CC(=O)CBr.
What is the InChIKey of 1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one?
The InChIKey is BUVFFTMAHVPQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO/c1-7-4-9(12)3-2-8(7)5-10(13)6-11/h2-4H,5-6H2,1H3.
What are the key properties of 1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one?
1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one has a molecular weight of 245.09 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one is sourced from PubChem (CID 130882304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).