1-chloro-3-(2,5-difluorophenyl)propan-2-one

C9H7ClF2O — CID 131011955

IUPAC1-chloro-3-(2,5-difluorophenyl)propan-2-one
SMILESO=C(CCl)Cc1cc(F)ccc1F
InChIInChI=1S/C9H7ClF2O/c10-5-8(13)4-6-3-7(11)1-2-9(6)12/h1-3H,4-5H2
InChIKeyQNSUFRGNIMCPIV-UHFFFAOYSA-N
MW204.60 g/mol
LogP2.32
Rot. Bonds3

About 1-chloro-3-(2,5-difluorophenyl)propan-2-one

1-chloro-3-(2,5-difluorophenyl)propan-2-one (PubChem CID 131011955) has the molecular formula C9H7ClF2O and a molecular weight of 204.60 g/mol. Its IUPAC name is 1-chloro-3-(2,5-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(2,5-difluorophenyl)propan-2-one
PubChem CID131011955
Molecular FormulaC9H7ClF2O
Molecular Weight204.60 g/mol
Exact Mass204.02
IUPAC Name1-chloro-3-(2,5-difluorophenyl)propan-2-one
SMILESO=C(CCl)Cc1cc(F)ccc1F
InChIInChI=1S/C9H7ClF2O/c10-5-8(13)4-6-3-7(11)1-2-9(6)12/h1-3H,4-5H2
InChIKeyQNSUFRGNIMCPIV-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.60
LogP ≤ 52.32
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-(2-bromo-5-fluorophenyl)-3-chloropropan-2-one
CID 118843600
1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one
CID 130837810
1-(2,4-difluorophenyl)-3-(2,5-difluorophenyl)propan-2-one
CID 64558874
2-(2,5-difluorophenyl)acetate
CID 6951702
2-(2,5-difluorophenyl)acetamide
CID 21245498
1-(2-bromophenyl)-3-(2,5-difluorophenyl)propan-2-one
CID 62828462
1-(2,5-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 65134795
1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one
CID 170836910
(2,5-difluorophenyl)methyl carbonochloridate
CID 83820147
1-(2,5-difluorophenyl)-3-thiophen-3-ylpropan-2-one
CID 105082505
1-(2-chloro-4-fluorophenyl)-2-(2,5-difluorophenyl)ethanone
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2-chloro-N-[2-(2,5-difluorophenyl)ethyl]-N-methylacetamide
CID 115162189

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,5-difluorophenyl)propan-2-one?
The IUPAC name of 1-chloro-3-(2,5-difluorophenyl)propan-2-one (CID 131011955) is 1-chloro-3-(2,5-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(2,5-difluorophenyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(2,5-difluorophenyl)propan-2-one is O=C(CCl)Cc1cc(F)ccc1F.
What is the InChIKey of 1-chloro-3-(2,5-difluorophenyl)propan-2-one?
The InChIKey is QNSUFRGNIMCPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O/c10-5-8(13)4-6-3-7(11)1-2-9(6)12/h1-3H,4-5H2.
What are the key properties of 1-chloro-3-(2,5-difluorophenyl)propan-2-one?
1-chloro-3-(2,5-difluorophenyl)propan-2-one has a molecular weight of 204.60 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,5-difluorophenyl)propan-2-one is sourced from PubChem (CID 131011955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).