(4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one

C10H6F5NO2 — CID 171188163

IUPAC(4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc(F)c(F)c(F)c2)C(F)(F)CO1
InChIInChI=1S/C10H6F5NO2/c11-5-1-4(2-6(12)7(5)13)8-10(14,15)3-18-9(17)16-8/h1-2,8H,3H2,(H,16,17)/t8-/m1/s1
InChIKeyQDQCHCCIGHQCJT-MRVPVSSYSA-N
MW267.15 g/mol
LogP2.52
Rot. Bonds1

About (4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one

(4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one (PubChem CID 171188163) has the molecular formula C10H6F5NO2 and a molecular weight of 267.15 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one
PubChem CID171188163
Molecular FormulaC10H6F5NO2
Molecular Weight267.15 g/mol
Exact Mass267.03
IUPAC Name(4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc(F)c(F)c(F)c2)C(F)(F)CO1
InChIInChI=1S/C10H6F5NO2/c11-5-1-4(2-6(12)7(5)13)8-10(14,15)3-18-9(17)16-8/h1-2,8H,3H2,(H,16,17)/t8-/m1/s1
InChIKeyQDQCHCCIGHQCJT-MRVPVSSYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(4-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188409
(4R)-5,5-difluoro-4-phenyl-1,3-oxazinan-2-one
CID 171188729
(4R)-4-(3-bromo-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187800
(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186464
(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171186964
(4R)-5,5-difluoro-4-(2,4,6-trifluorophenyl)-1,3-oxazinan-2-one
CID 171188085
(4R)-4-(3-chloro-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187822
(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187840
(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187010
5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile
CID 171187095
(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 171186128

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one (CID 171188163) is (4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one is O=C1N[C@H](c2cc(F)c(F)c(F)c2)C(F)(F)CO1.
What is the InChIKey of (4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is QDQCHCCIGHQCJT-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H6F5NO2/c11-5-1-4(2-6(12)7(5)13)8-10(14,15)3-18-9(17)16-8/h1-2,8H,3H2,(H,16,17)/t8-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one?
(4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 267.15 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171188163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).