(3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one

C19H27F2NO — CID 10336322

IUPAC(3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one
SMILESCCCCCCCC[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1C(F)F
InChIInChI=1S/C19H27F2NO/c1-2-3-4-5-6-10-13-16-17(18(20)21)22(19(16)23)14-15-11-8-7-9-12-15/h7-9,11-12,16-18H,2-6,10,13-14H2,1H3/t16-,17+/m0/s1
InChIKeyIFDVEPHRKAJTBG-DLBZAZTESA-N
MW323.43 g/mol
LogP5.03
Rot. Bonds10

About (3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one

(3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one (PubChem CID 10336322) has the molecular formula C19H27F2NO and a molecular weight of 323.43 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one
PubChem CID10336322
Molecular FormulaC19H27F2NO
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one
SMILESCCCCCCCC[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1C(F)F
InChIInChI=1S/C19H27F2NO/c1-2-3-4-5-6-10-13-16-17(18(20)21)22(19(16)23)14-15-11-8-7-9-12-15/h7-9,11-12,16-18H,2-6,10,13-14H2,1H3/t16-,17+/m0/s1
InChIKeyIFDVEPHRKAJTBG-DLBZAZTESA-N
XLogP5.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 102031647
(4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 139935287
(3R,4S)-1-benzyl-3,4-diethylazetidin-2-one
CID 45095274
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CID 56653265
(3R,4S)-2-benzyl-4-butyl-3-propan-2-yl-1,2-oxazolidin-5-one
CID 101198190
(1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CID 101399126
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CID 11270088
3-hexyl-2-methyl-5-(2-phenylethyl)imidazolidin-4-one
CID 114926561
1-benzyl-3-hexyl-3,6-dihydro-2H-pyridine
CID 146451701
1-benzyl-2-hexyl-3-undecyl-2H-imidazole
CID 69393287

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one (CID 10336322) is (3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one is CCCCCCCC[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1C(F)F.
What is the InChIKey of (3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one?
The InChIKey is IFDVEPHRKAJTBG-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27F2NO/c1-2-3-4-5-6-10-13-16-17(18(20)21)22(19(16)23)14-15-11-8-7-9-12-15/h7-9,11-12,16-18H,2-6,10,13-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one?
(3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one has a molecular weight of 323.43 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one is sourced from PubChem (CID 10336322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).