(4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one

C11H10F3NO2 — CID 171185732

IUPAC(4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)8-3-1-2-7(6-8)9-4-5-17-10(16)15-9/h1-3,6,9H,4-5H2,(H,15,16)/t9-/m0/s1
InChIKeyARAREHZOEIDHNM-VIFPVBQESA-N
MW245.20 g/mol
LogP2.88
Rot. Bonds1

About (4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one

(4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one (PubChem CID 171185732) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is (4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
PubChem CID171185732
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name(4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)8-3-1-2-7(6-8)9-4-5-17-10(16)15-9/h1-3,6,9H,4-5H2,(H,15,16)/t9-/m0/s1
InChIKeyARAREHZOEIDHNM-VIFPVBQESA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(3-fluorophenyl)-1,3-oxazinan-2-one
CID 130642910
(4R)-4-[3-bromo-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171185109
(4S)-4-(3-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185449
(4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171185794
(4R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171184954
(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171186072
(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171185811
(4S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171186001
8-[3-(trifluoromethyl)phenyl]azocan-2-one
CID 165498887
(2R)-2-[3-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171197302
(4S)-4-naphthalen-2-yl-1,3-oxazinan-2-one;hydrochloride
CID 171185570
1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 90179148

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one (CID 171185732) is (4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one is O=C1N[C@H](c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of (4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The InChIKey is ARAREHZOEIDHNM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10F3NO2/c12-11(13,14)8-3-1-2-7(6-8)9-4-5-17-10(16)15-9/h1-3,6,9H,4-5H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
(4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one has a molecular weight of 245.20 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 171185732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).