(4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one

C12H9F6NO2 — CID 171185794

IUPAC(4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc(C(F)(F)F)ccc2C(F)(F)F)CCO1
InChIInChI=1S/C12H9F6NO2/c13-11(14,15)6-1-2-8(12(16,17)18)7(5-6)9-3-4-21-10(20)19-9/h1-2,5,9H,3-4H2,(H,19,20)/t9-/m0/s1
InChIKeyNGSVZWOXQNSIEJ-VIFPVBQESA-N
MW313.20 g/mol
LogP3.90
Rot. Bonds1

About (4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one

(4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one (PubChem CID 171185794) has the molecular formula C12H9F6NO2 and a molecular weight of 313.20 g/mol. Its IUPAC name is (4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
PubChem CID171185794
Molecular FormulaC12H9F6NO2
Molecular Weight313.20 g/mol
Exact Mass313.05
IUPAC Name(4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc(C(F)(F)F)ccc2C(F)(F)F)CCO1
InChIInChI=1S/C12H9F6NO2/c13-11(14,15)6-1-2-8(12(16,17)18)7(5-6)9-3-4-21-10(20)19-9/h1-2,5,9H,3-4H2,(H,19,20)/t9-/m0/s1
InChIKeyNGSVZWOXQNSIEJ-VIFPVBQESA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171186072
(4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171185732
(4S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171186001
(4R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171184954
(4R)-4-[3-bromo-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171185109
(2R)-2-[2,5-bis(trifluoromethyl)phenyl]pyrrolidine
CID 171196002
(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171185811
(4S)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 124509749
(4S)-4-(2,5-difluorophenyl)-1,3-oxazinan-2-one
CID 171185621
(4S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 171184055
(4R)-4-(2,4,5-trifluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185200
(4R)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one
CID 171184662

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one (CID 171185794) is (4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one is O=C1N[C@H](c2cc(C(F)(F)F)ccc2C(F)(F)F)CCO1.
What is the InChIKey of (4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The InChIKey is NGSVZWOXQNSIEJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H9F6NO2/c13-11(14,15)6-1-2-8(12(16,17)18)7(5-6)9-3-4-21-10(20)19-9/h1-2,5,9H,3-4H2,(H,19,20)/t9-/m0/s1.
What are the key properties of (4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
(4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one has a molecular weight of 313.20 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 171185794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).