1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one

C12H13F2NO — CID 11775832

IUPAC1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one
SMILESCC1C(=O)N(Cc2ccccc2)C1C(F)F
InChIInChI=1S/C12H13F2NO/c1-8-10(11(13)14)15(12(8)16)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3
InChIKeyBRLZPXWKTYWQQF-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.30
Rot. Bonds3

About 1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one

1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one (PubChem CID 11775832) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one
PubChem CID11775832
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one
SMILESCC1C(=O)N(Cc2ccccc2)C1C(F)F
InChIInChI=1S/C12H13F2NO/c1-8-10(11(13)14)15(12(8)16)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3
InChIKeyBRLZPXWKTYWQQF-UHFFFAOYSA-N
XLogP2.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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N-benzyl-N,2,2-trimethylbutanamide
CID 4634732
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one?
The IUPAC name of 1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one (CID 11775832) is 1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one.
What is the SMILES notation for 1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one?
The canonical SMILES for 1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one is CC1C(=O)N(Cc2ccccc2)C1C(F)F.
What is the InChIKey of 1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one?
The InChIKey is BRLZPXWKTYWQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-8-10(11(13)14)15(12(8)16)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3.
What are the key properties of 1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one?
1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one has a molecular weight of 225.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(difluoromethyl)-3-methylazetidin-2-one is sourced from PubChem (CID 11775832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).