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

C11H8ClF5O2 — CID 134619683

IUPAC2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Cl)C(=O)c1ccc(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H8ClF5O2/c1-5(12)9(18)7-3-2-6(19-10(13)14)4-8(7)11(15,16)17/h2-5,10H,1H3
InChIKeyLXPXXJSGGAVNHZ-UHFFFAOYSA-N
MW302.63 g/mol
LogP4.12
Rot. Bonds4

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

2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134619683) has the molecular formula C11H8ClF5O2 and a molecular weight of 302.63 g/mol. Its IUPAC name is 2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134619683
Molecular FormulaC11H8ClF5O2
Molecular Weight302.63 g/mol
Exact Mass302.01
IUPAC Name2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Cl)C(=O)c1ccc(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H8ClF5O2/c1-5(12)9(18)7-3-2-6(19-10(13)14)4-8(7)11(15,16)17/h2-5,10H,1H3
InChIKeyLXPXXJSGGAVNHZ-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.63
LogP ≤ 54.12
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

2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728
2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018232
2-[4-(difluoromethoxy)-2-(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile
CID 54247050
2-chloro-1-[2-(difluoromethoxy)-4-hydroxyphenyl]propan-1-one
CID 134619501
2-chloro-1-[3-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619579
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364
2-chloro-1-[2-(difluoromethoxy)-5-iodophenyl]propan-1-one
CID 134619508
4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoic acid
CID 67219946
1-[5-(difluoromethoxy)-2-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032223
2-chloro-1-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619492
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxypropan-1-one
CID 134400354
1-[2-amino-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone
CID 171034016

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one (CID 134619683) is 2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one is CC(Cl)C(=O)c1ccc(OC(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is LXPXXJSGGAVNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF5O2/c1-5(12)9(18)7-3-2-6(19-10(13)14)4-8(7)11(15,16)17/h2-5,10H,1H3.
What are the key properties of 2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one?
2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 302.63 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134619683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).