4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one

C14H15F4NO — CID 137499398

IUPAC4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one
SMILESCC1(c2ccc(F)cc2)CN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H15F4NO/c1-13(10-2-4-11(15)5-3-10)8-19(9-13)12(20)6-7-14(16,17)18/h2-5H,6-9H2,1H3
InChIKeyXYWPHZPLQFMYTH-UHFFFAOYSA-N
MW289.27 g/mol
LogP3.27
Rot. Bonds3

About 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one (PubChem CID 137499398) has the molecular formula C14H15F4NO and a molecular weight of 289.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one
PubChem CID137499398
Molecular FormulaC14H15F4NO
Molecular Weight289.27 g/mol
Exact Mass289.11
IUPAC Name4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one
SMILESCC1(c2ccc(F)cc2)CN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H15F4NO/c1-13(10-2-4-11(15)5-3-10)8-19(9-13)12(20)6-7-14(16,17)18/h2-5H,6-9H2,1H3
InChIKeyXYWPHZPLQFMYTH-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Azetidinone, 3-ethyl-N-methyl-3-phenyl-
CID 15898
N-[(2-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446659
N-[(2,4-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446757
N-methyl-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide
CID 121446764
N-[(2,3-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446778
N-[(3-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446782
N-[(2,5-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446783
N,2,2-trimethyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide
CID 121446847
N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446902
N-Trifluoroacetyldeoxyephedrine
CID 4601088
N,2,2-trimethyl-N-[(2,4,6-trifluorophenyl)methyl]butanamide
CID 121446732
2,2,3,3,4,4,4-Heptafluoro-N-(2-phenylpropyl)butanamide
CID 3302287

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one (CID 137499398) is 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one is CC1(c2ccc(F)cc2)CN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one?
The InChIKey is XYWPHZPLQFMYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO/c1-13(10-2-4-11(15)5-3-10)8-19(9-13)12(20)6-7-14(16,17)18/h2-5H,6-9H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one has a molecular weight of 289.27 g/mol, XLogP of 3.27, 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-fluorophenyl)-3-methylazetidin-1-yl]butan-1-one is sourced from PubChem (CID 137499398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).