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

C11H8ClF5O3 — CID 119018232

IUPAC2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Cl)C(=O)c1cc(OC(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C11H8ClF5O3/c1-5(12)9(18)7-4-6(19-10(13)14)2-3-8(7)20-11(15,16)17/h2-5,10H,1H3
InChIKeyOJPHUQGAYRBJLP-UHFFFAOYSA-N
MW318.63 g/mol
LogP4.00
Rot. Bonds5

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

2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 119018232) has the molecular formula C11H8ClF5O3 and a molecular weight of 318.63 g/mol. Its IUPAC name is 2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID119018232
Molecular FormulaC11H8ClF5O3
Molecular Weight318.63 g/mol
Exact Mass318.01
IUPAC Name2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Cl)C(=O)c1cc(OC(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C11H8ClF5O3/c1-5(12)9(18)7-4-6(19-10(13)14)2-3-8(7)20-11(15,16)17/h2-5,10H,1H3
InChIKeyOJPHUQGAYRBJLP-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
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

2-chloro-1-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619492
2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619683
2-chloro-1-[3-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619579
2-chloro-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134619510
2-(difluoromethoxy)-5-(trifluoromethoxy)benzoyl chloride
CID 170997841
2-chloro-1-[4-hydroxy-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619731
2-chloro-1-[2-(difluoromethoxy)-5-iodophenyl]propan-1-one
CID 134619508
2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
CID 170997723
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619078
4-(difluoromethoxy)-2-(difluoromethyl)-1-(trifluoromethoxy)benzene
CID 170998726
1-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 146009854

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one (CID 119018232) is 2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one is CC(Cl)C(=O)c1cc(OC(F)F)ccc1OC(F)(F)F.
What is the InChIKey of 2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is OJPHUQGAYRBJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF5O3/c1-5(12)9(18)7-4-6(19-10(13)14)2-3-8(7)20-11(15,16)17/h2-5,10H,1H3.
What are the key properties of 2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one?
2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 318.63 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 119018232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).