1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one

C12H11F5O2 — CID 115792223

IUPAC1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one
SMILESO=C(CCCC(F)(F)F)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H11F5O2/c13-11(14)19-9-4-1-3-8(7-9)10(18)5-2-6-12(15,16)17/h1,3-4,7,11H,2,5-6H2
InChIKeyIJBONSYFVXAWQQ-UHFFFAOYSA-N
MW282.21 g/mol
LogP4.20
Rot. Bonds6

About 1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one

1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one (PubChem CID 115792223) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one
PubChem CID115792223
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one
SMILESO=C(CCCC(F)(F)F)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H11F5O2/c13-11(14)19-9-4-1-3-8(7-9)10(18)5-2-6-12(15,16)17/h1,3-4,7,11H,2,5-6H2
InChIKeyIJBONSYFVXAWQQ-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146009203
3-(difluoromethoxy)-N-methyl-N-(3,3,3-trifluoropropyl)benzamide
CID 86833598
1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 91658409
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
1-[3-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropan-1-one
CID 114973227
3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 81463565
4-bromo-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 146007117
4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 114970108
2-(3-bromo-4-fluorophenyl)-1-[3-(difluoromethoxy)phenyl]ethanone
CID 115736473
4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one
CID 114976562
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one (CID 115792223) is 1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one is O=C(CCCC(F)(F)F)c1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one?
The InChIKey is IJBONSYFVXAWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c13-11(14)19-9-4-1-3-8(7-9)10(18)5-2-6-12(15,16)17/h1,3-4,7,11H,2,5-6H2.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one?
1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one has a molecular weight of 282.21 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 115792223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).