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

C14H13F6NO — CID 137499364

IUPAC4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H13F6NO/c15-13(16,17)5-4-12(22)21-7-10(8-21)9-2-1-3-11(6-9)14(18,19)20/h1-3,6,10H,4-5,7-8H2
InChIKeyDFXPRUYYXMGAHM-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.97
Rot. Bonds3

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

4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one (PubChem CID 137499364) has the molecular formula C14H13F6NO and a molecular weight of 325.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
PubChem CID137499364
Molecular FormulaC14H13F6NO
Molecular Weight325.25 g/mol
Exact Mass325.09
IUPAC Name4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H13F6NO/c15-13(16,17)5-4-12(22)21-7-10(8-21)9-2-1-3-11(6-9)14(18,19)20/h1-3,6,10H,4-5,7-8H2
InChIKeyDFXPRUYYXMGAHM-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(Pyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethan-1-one
CID 9462870
2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylethyl)butanamide
CID 568862
1-(4-Benzylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 897795
N-Methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
CID 22660933
2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylpropyl)butanamide
CID 3302287
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
N,N-Diethyldifluorophenylacetamide
CID 10987978
N-[2-(3,5-Bis-trifluoromethyl-phenyl)-ethyl]-N-methyl-3,3-diphenyl-propionamide
CID 10254526
3-[2-(2,6-Difluorophenyl)ethyl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 45221251

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one (CID 137499364) is 4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one?
The InChIKey is DFXPRUYYXMGAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO/c15-13(16,17)5-4-12(22)21-7-10(8-21)9-2-1-3-11(6-9)14(18,19)20/h1-3,6,10H,4-5,7-8H2.
What are the key properties of 4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one has a molecular weight of 325.25 g/mol, XLogP of 3.97, 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-[3-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one is sourced from PubChem (CID 137499364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).