1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one

C10H8ClF3O2 — CID 131320774

IUPAC1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
SMILESCC(=O)C(Cl)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C10H8ClF3O2/c1-5(15)9(11)7-4-6(12)2-3-8(7)16-10(13)14/h2-4,9-10H,1H3
InChIKeyDFJOOJAWWNIXRT-UHFFFAOYSA-N
MW252.62 g/mol
LogP3.30
Rot. Bonds4

About 1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one

1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one (PubChem CID 131320774) has the molecular formula C10H8ClF3O2 and a molecular weight of 252.62 g/mol. Its IUPAC name is 1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
PubChem CID131320774
Molecular FormulaC10H8ClF3O2
Molecular Weight252.62 g/mol
Exact Mass252.02
IUPAC Name1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
SMILESCC(=O)C(Cl)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C10H8ClF3O2/c1-5(15)9(11)7-4-6(12)2-3-8(7)16-10(13)14/h2-4,9-10H,1H3
InChIKeyDFJOOJAWWNIXRT-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one
CID 131314451
1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 118813115
2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)benzaldehyde
CID 170837646
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294
1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130837000
3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 170837641
1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640615
(NE)-N-[[2-(difluoromethoxy)-5-fluorophenyl]methylidene]hydroxylamine
CID 122163966
2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,4-difluorobenzene
CID 61084727
2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde
CID 170837472
1-(difluoromethoxy)-4-fluoro-2-methylbenzene
CID 46311597
[2-(difluoromethoxy)-5-fluorophenyl]boronic acid
CID 43145368

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one (CID 131320774) is 1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one is CC(=O)C(Cl)c1cc(F)ccc1OC(F)F.
What is the InChIKey of 1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one?
The InChIKey is DFJOOJAWWNIXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O2/c1-5(15)9(11)7-4-6(12)2-3-8(7)16-10(13)14/h2-4,9-10H,1H3.
What are the key properties of 1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one?
1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one has a molecular weight of 252.62 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one is sourced from PubChem (CID 131320774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).