1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one

C11H8ClF5O3 — CID 166640615

IUPAC1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Cl)c1ccc(OC(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C11H8ClF5O3/c1-5(18)9(12)6-2-3-7(19-10(13)14)8(4-6)20-11(15,16)17/h2-4,9-10H,1H3
InChIKeyQLKJADVKJSLCBU-UHFFFAOYSA-N
MW318.63 g/mol
LogP4.06
Rot. Bonds5

About 1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one

1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 166640615) has the molecular formula C11H8ClF5O3 and a molecular weight of 318.63 g/mol. Its IUPAC name is 1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID166640615
Molecular FormulaC11H8ClF5O3
Molecular Weight318.63 g/mol
Exact Mass318.01
IUPAC Name1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Cl)c1ccc(OC(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C11H8ClF5O3/c1-5(18)9(12)6-2-3-7(19-10(13)14)8(4-6)20-11(15,16)17/h2-4,9-10H,1H3
InChIKeyQLKJADVKJSLCBU-UHFFFAOYSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.63
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]ethanone
CID 170997927
1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 166641617
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 131320774
1-(difluoromethoxy)-4-iodo-2-(trifluoromethoxy)benzene
CID 170998457
2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018232
2-chloro-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134619510
1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 130894180
1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134621105
2-(difluoromethoxy)-5-(trifluoromethoxy)benzoyl chloride
CID 170997841
1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one
CID 134615833
[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]methanamine
CID 170998587

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one (CID 166640615) is 1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one is CC(=O)C(Cl)c1ccc(OC(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is QLKJADVKJSLCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF5O3/c1-5(18)9(12)6-2-3-7(19-10(13)14)8(4-6)20-11(15,16)17/h2-4,9-10H,1H3.
What are the key properties of 1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one?
1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 318.63 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 166640615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).