3-(3-bromo-2-fluorophenyl)butan-2-one

C10H10BrFO — CID 117046957

IUPAC3-(3-bromo-2-fluorophenyl)butan-2-one
SMILESCC(=O)C(C)c1cccc(Br)c1F
InChIInChI=1S/C10H10BrFO/c1-6(7(2)13)8-4-3-5-9(11)10(8)12/h3-6H,1-2H3
InChIKeyMGTAIWFAWIXMDB-UHFFFAOYSA-N
MW245.09 g/mol
LogP3.28
Rot. Bonds2

About 3-(3-bromo-2-fluorophenyl)butan-2-one

3-(3-bromo-2-fluorophenyl)butan-2-one (PubChem CID 117046957) has the molecular formula C10H10BrFO and a molecular weight of 245.09 g/mol. Its IUPAC name is 3-(3-bromo-2-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name3-(3-bromo-2-fluorophenyl)butan-2-one
PubChem CID117046957
Molecular FormulaC10H10BrFO
Molecular Weight245.09 g/mol
Exact Mass243.99
IUPAC Name3-(3-bromo-2-fluorophenyl)butan-2-one
SMILESCC(=O)C(C)c1cccc(Br)c1F
InChIInChI=1S/C10H10BrFO/c1-6(7(2)13)8-4-3-5-9(11)10(8)12/h3-6H,1-2H3
InChIKeyMGTAIWFAWIXMDB-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-bromo-2-fluorophenyl)propanoic acid
CID 83723745
3-(2-fluorophenyl)butan-2-one
CID 66436572
1-bromo-3-(3-chlorobutan-2-yl)-2-fluorobenzene
CID 106646503
methyl 2-(3-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 106644466
2-[3-(difluoromethyl)-2-fluorophenyl]propanoic acid
CID 165489779
(3-bromo-2-fluorophenyl)-(2-fluoro-3-methylphenyl)methanol
CID 106648481
ethyl 2-(3-bromo-2-fluorophenyl)butanoate
CID 106646487
1-amino-1-(2-bromophenyl)propan-2-one
CID 116859743
3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one
CID 141224766
1,4-dibromo-2-[bromo-(3-bromo-2-fluorophenyl)methyl]benzene
CID 107958201
1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 106645237
(3R)-3-(2-methylphenyl)butan-2-one
CID 90139628

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluorophenyl)butan-2-one?
The IUPAC name of 3-(3-bromo-2-fluorophenyl)butan-2-one (CID 117046957) is 3-(3-bromo-2-fluorophenyl)butan-2-one.
What is the SMILES notation for 3-(3-bromo-2-fluorophenyl)butan-2-one?
The canonical SMILES for 3-(3-bromo-2-fluorophenyl)butan-2-one is CC(=O)C(C)c1cccc(Br)c1F.
What is the InChIKey of 3-(3-bromo-2-fluorophenyl)butan-2-one?
The InChIKey is MGTAIWFAWIXMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO/c1-6(7(2)13)8-4-3-5-9(11)10(8)12/h3-6H,1-2H3.
What are the key properties of 3-(3-bromo-2-fluorophenyl)butan-2-one?
3-(3-bromo-2-fluorophenyl)butan-2-one has a molecular weight of 245.09 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-fluorophenyl)butan-2-one is sourced from PubChem (CID 117046957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).