(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one

C9H7BrF2O — CID 9106630

IUPAC(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
SMILESC[C@H](Br)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C9H7BrF2O/c1-5(10)9(13)7-3-2-6(11)4-8(7)12/h2-5H,1H3/t5-/m0/s1
InChIKeyGOLMFRUVGNQYAV-YFKPBYRVSA-N
MW249.05 g/mol
LogP2.93
Rot. Bonds2

About (2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one

(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one (PubChem CID 9106630) has the molecular formula C9H7BrF2O and a molecular weight of 249.05 g/mol. Its IUPAC name is (2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
PubChem CID9106630
Molecular FormulaC9H7BrF2O
Molecular Weight249.05 g/mol
Exact Mass247.96
IUPAC Name(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
SMILESC[C@H](Br)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C9H7BrF2O/c1-5(10)9(13)7-3-2-6(11)4-8(7)12/h2-5H,1H3/t5-/m0/s1
InChIKeyGOLMFRUVGNQYAV-YFKPBYRVSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 52.93
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

2,3-dibromo-1-(2,4-difluorophenyl)propan-1-one
CID 130136876
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
2,4-difluorobenzoyl bromide
CID 87349807
2-(2,4-difluorobenzoyl)propanedioic acid
CID 19379743
1-(2,4-difluorophenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43232352
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294
2-(2,4-difluorobenzoyl)propanedioate
CID 19379742
N-(3-bromobutyl)-2,4-difluorobenzamide
CID 114312638
2-chloro-1-(2,4-difluorophenyl)butan-1-one
CID 130136877
2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 62866207
2-bromo-1-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one?
The IUPAC name of (2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one (CID 9106630) is (2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one.
What is the SMILES notation for (2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one?
The canonical SMILES for (2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one is C[C@H](Br)C(=O)c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one?
The InChIKey is GOLMFRUVGNQYAV-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H7BrF2O/c1-5(10)9(13)7-3-2-6(11)4-8(7)12/h2-5H,1H3/t5-/m0/s1.
What are the key properties of (2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one?
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one has a molecular weight of 249.05 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 9106630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).