1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one

C17H12F5NO — CID 5019380

IUPAC1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
SMILESO=C1N(Cc2ccccc2)C(c2ccc(C(F)(F)F)cc2)C1(F)F
InChIInChI=1S/C17H12F5NO/c18-16(19)14(12-6-8-13(9-7-12)17(20,21)22)23(15(16)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyCDVRSMZGLWUNTM-UHFFFAOYSA-N
MW341.28 g/mol
LogP4.42
Rot. Bonds3

About 1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one

1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one (PubChem CID 5019380) has the molecular formula C17H12F5NO and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
PubChem CID5019380
Molecular FormulaC17H12F5NO
Molecular Weight341.28 g/mol
Exact Mass341.08
IUPAC Name1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
SMILESO=C1N(Cc2ccccc2)C(c2ccc(C(F)(F)F)cc2)C1(F)F
InChIInChI=1S/C17H12F5NO/c18-16(19)14(12-6-8-13(9-7-12)17(20,21)22)23(15(16)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyCDVRSMZGLWUNTM-UHFFFAOYSA-N
XLogP4.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The IUPAC name of 1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one (CID 5019380) is 1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one.
What is the SMILES notation for 1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The canonical SMILES for 1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one is O=C1N(Cc2ccccc2)C(c2ccc(C(F)(F)F)cc2)C1(F)F.
What is the InChIKey of 1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The InChIKey is CDVRSMZGLWUNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5NO/c18-16(19)14(12-6-8-13(9-7-12)17(20,21)22)23(15(16)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2.
What are the key properties of 1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one has a molecular weight of 341.28 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one is sourced from PubChem (CID 5019380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).