1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one

C11H9F5O2 — CID 134622513

IUPAC1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1cc(OC(F)(F)F)cc(C(F)F)c1
InChIInChI=1S/C11H9F5O2/c1-2-9(17)6-3-7(10(12)13)5-8(4-6)18-11(14,15)16/h3-5,10H,2H2,1H3
InChIKeyZZHQUEATGXTFKB-UHFFFAOYSA-N
MW268.18 g/mol
LogP4.12
Rot. Bonds4

About 1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one

1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134622513) has the molecular formula C11H9F5O2 and a molecular weight of 268.18 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134622513
Molecular FormulaC11H9F5O2
Molecular Weight268.18 g/mol
Exact Mass268.05
IUPAC Name1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1cc(OC(F)(F)F)cc(C(F)F)c1
InChIInChI=1S/C11H9F5O2/c1-2-9(17)6-3-7(10(12)13)5-8(4-6)18-11(14,15)16/h3-5,10H,2H2,1H3
InChIKeyZZHQUEATGXTFKB-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

3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134626055
1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 118813186
1-[5-(trifluoromethoxy)-3-pyridinyl]propan-1-one
CID 174736151
ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate
CID 170998956
1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 118851290
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
CID 171863033
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274
1-(difluoromethyl)-3-iodo-5-(trifluoromethoxy)benzene
CID 170998806
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
CID 134644307
3-(difluoromethyl)-5-(trifluoromethoxy)benzenesulfonamide
CID 170998897

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one (CID 134622513) is 1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one is CCC(=O)c1cc(OC(F)(F)F)cc(C(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is ZZHQUEATGXTFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2/c1-2-9(17)6-3-7(10(12)13)5-8(4-6)18-11(14,15)16/h3-5,10H,2H2,1H3.
What are the key properties of 1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one?
1-[3-(difluoromethyl)-5-(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-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134622513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).