4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one

C14H12F7NO — CID 137499426

IUPAC4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C14H12F7NO/c15-9-1-2-10(11(5-9)14(19,20)21)8-6-22(7-8)12(23)3-4-13(16,17)18/h1-2,5,8H,3-4,6-7H2
InChIKeyHBJFMPJKWJCJPY-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.11
Rot. Bonds3

About 4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one (PubChem CID 137499426) has the molecular formula C14H12F7NO and a molecular weight of 343.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
PubChem CID137499426
Molecular FormulaC14H12F7NO
Molecular Weight343.24 g/mol
Exact Mass343.08
IUPAC Name4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C14H12F7NO/c15-9-1-2-10(11(5-9)14(19,20)21)8-6-22(7-8)12(23)3-4-13(16,17)18/h1-2,5,8H,3-4,6-7H2
InChIKeyHBJFMPJKWJCJPY-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylpropyl)butanamide
CID 3302287
US11014912, Example 14
CID 141757243
SMARt751
CID 90254017
1-[3-(2,4-Difluorophenyl)azetidin-1-yl]-4,4,4-trifluoro-butan-1-one
CID 137499385
4,4,4-Trifluoro-1-[3-(3,4,5-trifluorophenyl)azetidin-1-yl]butan-1-one
CID 137499390
1-[3-(3-Chlorophenyl)azetidin-1-yl]-4,4,4-trifluoro-butan-1-one
CID 137499443
3-[2-(2,6-Difluorophenyl)ethyl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 45221251
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 52185055
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134792414
1-Methylene-3-(trifluoroacetyl)-1,2,4,5-tetrahydro-3H-3-benzoazepine
CID 42624631
1-[4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 71654429
3-[2-(2,4-Difluorophenyl)ethyl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 50964310

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one (CID 137499426) is 4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC(c2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one?
The InChIKey is HBJFMPJKWJCJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F7NO/c15-9-1-2-10(11(5-9)14(19,20)21)8-6-22(7-8)12(23)3-4-13(16,17)18/h1-2,5,8H,3-4,6-7H2.
What are the key properties of 4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one has a molecular weight of 343.24 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-[4-fluoro-2-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one is sourced from PubChem (CID 137499426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).