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

C14H17F2NO — CID 85139027

IUPAC1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one
SMILESCCCC1C(=O)N(Cc2ccccc2)C1C(F)F
InChIInChI=1S/C14H17F2NO/c1-2-6-11-12(13(15)16)17(14(11)18)9-10-7-4-3-5-8-10/h3-5,7-8,11-13H,2,6,9H2,1H3
InChIKeyVJEMTXSIQDKRPE-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.08
Rot. Bonds5

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

1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one (PubChem CID 85139027) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one
PubChem CID85139027
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one
SMILESCCCC1C(=O)N(Cc2ccccc2)C1C(F)F
InChIInChI=1S/C14H17F2NO/c1-2-6-11-12(13(15)16)17(14(11)18)9-10-7-4-3-5-8-10/h3-5,7-8,11-13H,2,6,9H2,1H3
InChIKeyVJEMTXSIQDKRPE-UHFFFAOYSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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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-propylazetidin-2-one?
The IUPAC name of 1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one (CID 85139027) is 1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one.
What is the SMILES notation for 1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one?
The canonical SMILES for 1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one is CCCC1C(=O)N(Cc2ccccc2)C1C(F)F.
What is the InChIKey of 1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one?
The InChIKey is VJEMTXSIQDKRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-2-6-11-12(13(15)16)17(14(11)18)9-10-7-4-3-5-8-10/h3-5,7-8,11-13H,2,6,9H2,1H3.
What are the key properties of 1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one?
1-benzyl-4-(difluoromethyl)-3-propylazetidin-2-one has a molecular weight of 253.29 g/mol, XLogP of 3.08, 5 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-propylazetidin-2-one is sourced from PubChem (CID 85139027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).