(4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one

C13H13ClF3NO2 — CID 171188795

IUPAC(4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO2/c1-12(2)6-20-11(19)18-10(12)7-3-8(13(15,16)17)5-9(14)4-7/h3-5,10H,6H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyBCNZOWPDGAQEAG-SNVBAGLBSA-N
MW307.70 g/mol
LogP4.17
Rot. Bonds1

About (4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one

(4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171188795) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is (4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171188795
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name(4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO2/c1-12(2)6-20-11(19)18-10(12)7-3-8(13(15,16)17)5-9(14)4-7/h3-5,10H,6H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyBCNZOWPDGAQEAG-SNVBAGLBSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one (CID 171188795) is (4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@@H]1c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of (4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is BCNZOWPDGAQEAG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-12(2)6-20-11(19)18-10(12)7-3-8(13(15,16)17)5-9(14)4-7/h3-5,10H,6H2,1-2H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
(4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 307.70 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171188795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).