3-bromo-4-(2,5-difluorophenyl)pentan-2-one

C11H11BrF2O — CID 64720936

IUPAC3-bromo-4-(2,5-difluorophenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1cc(F)ccc1F
InChIInChI=1S/C11H11BrF2O/c1-6(11(12)7(2)15)9-5-8(13)3-4-10(9)14/h3-6,11H,1-2H3
InChIKeyBYVRYIGBQZSVBA-UHFFFAOYSA-N
MW277.11 g/mol
LogP3.42
Rot. Bonds3

About 3-bromo-4-(2,5-difluorophenyl)pentan-2-one

3-bromo-4-(2,5-difluorophenyl)pentan-2-one (PubChem CID 64720936) has the molecular formula C11H11BrF2O and a molecular weight of 277.11 g/mol. Its IUPAC name is 3-bromo-4-(2,5-difluorophenyl)pentan-2-one.

Molecular Properties

Compound Name3-bromo-4-(2,5-difluorophenyl)pentan-2-one
PubChem CID64720936
Molecular FormulaC11H11BrF2O
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name3-bromo-4-(2,5-difluorophenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1cc(F)ccc1F
InChIInChI=1S/C11H11BrF2O/c1-6(11(12)7(2)15)9-5-8(13)3-4-10(9)14/h3-6,11H,1-2H3
InChIKeyBYVRYIGBQZSVBA-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 53.42
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

2-amino-3-(2,5-difluorophenyl)butanoic acid
CID 83909955
3-bromo-4-(3-fluoro-4-methylphenyl)pentan-2-one
CID 64721601
(2S)-2-(2,5-difluorophenyl)propanoic acid
CID 93182242
2-bromo-1-(2,5-difluorophenyl)propan-1-ol
CID 116863317
1-(2,5-difluorophenyl)-1-(dimethylamino)propan-2-one
CID 116859934
2-(2,5-difluorophenyl)propanamide
CID 141213802
2-(2,5-difluorophenyl)pentan-3-ol
CID 79299015
3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one
CID 65436241
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130971478
methyl 2-(2,5-difluorophenyl)propanoate
CID 62801922
2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide
CID 55126066

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,5-difluorophenyl)pentan-2-one?
The IUPAC name of 3-bromo-4-(2,5-difluorophenyl)pentan-2-one (CID 64720936) is 3-bromo-4-(2,5-difluorophenyl)pentan-2-one.
What is the SMILES notation for 3-bromo-4-(2,5-difluorophenyl)pentan-2-one?
The canonical SMILES for 3-bromo-4-(2,5-difluorophenyl)pentan-2-one is CC(=O)C(Br)C(C)c1cc(F)ccc1F.
What is the InChIKey of 3-bromo-4-(2,5-difluorophenyl)pentan-2-one?
The InChIKey is BYVRYIGBQZSVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O/c1-6(11(12)7(2)15)9-5-8(13)3-4-10(9)14/h3-6,11H,1-2H3.
What are the key properties of 3-bromo-4-(2,5-difluorophenyl)pentan-2-one?
3-bromo-4-(2,5-difluorophenyl)pentan-2-one has a molecular weight of 277.11 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,5-difluorophenyl)pentan-2-one is sourced from PubChem (CID 64720936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).