1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one

C11H9F5O2 — CID 118851290

IUPAC1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(F)F)cc1OC(F)(F)F
InChIInChI=1S/C11H9F5O2/c1-2-8(17)7-4-3-6(10(12)13)5-9(7)18-11(14,15)16/h3-5,10H,2H2,1H3
InChIKeyLCBWUWNNZMWMOT-UHFFFAOYSA-N
MW268.18 g/mol
LogP4.12
Rot. Bonds4

About 1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one

1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 118851290) has the molecular formula C11H9F5O2 and a molecular weight of 268.18 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID118851290
Molecular FormulaC11H9F5O2
Molecular Weight268.18 g/mol
Exact Mass268.05
IUPAC Name1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(F)F)cc1OC(F)(F)F
InChIInChI=1S/C11H9F5O2/c1-2-8(17)7-4-3-6(10(12)13)5-9(7)18-11(14,15)16/h3-5,10H,2H2,1H3
InChIKeyLCBWUWNNZMWMOT-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998977
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
2-chloro-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998989
methyl 2-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]acetate
CID 170998947
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998979
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 118826726
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
CID 118807482
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134622513
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616694
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one (CID 118851290) is 1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one is CCC(=O)c1ccc(C(F)F)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is LCBWUWNNZMWMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2/c1-2-8(17)7-4-3-6(10(12)13)5-9(7)18-11(14,15)16/h3-5,10H,2H2,1H3.
What are the key properties of 1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one?
1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 268.18 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 1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 118851290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).