(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C12H9F6NO3 — CID 171184157

IUPAC(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H]1COC(=O)N1
InChIInChI=1S/C12H9F6NO3/c1-21-8-3-5(11(13,14)15)2-6(12(16,17)18)9(8)7-4-22-10(20)19-7/h2-3,7H,4H2,1H3,(H,19,20)/t7-/m1/s1
InChIKeyWHUDPVHLJBISMG-SSDOTTSWSA-N
MW329.20 g/mol
LogP3.51
Rot. Bonds2

About (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 171184157) has the molecular formula C12H9F6NO3 and a molecular weight of 329.20 g/mol. Its IUPAC name is (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID171184157
Molecular FormulaC12H9F6NO3
Molecular Weight329.20 g/mol
Exact Mass329.05
IUPAC Name(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H]1COC(=O)N1
InChIInChI=1S/C12H9F6NO3/c1-21-8-3-5(11(13,14)15)2-6(12(16,17)18)9(8)7-4-22-10(20)19-7/h2-3,7H,4H2,1H3,(H,19,20)/t7-/m1/s1
InChIKeyWHUDPVHLJBISMG-SSDOTTSWSA-N
XLogP3.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine
CID 171193437
(4S)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 171183951
(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171186072
(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 171183721
(4S)-4-(2,6-dimethoxyphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183799
(4S)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 124509749
(4S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 171184055
(4R)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one
CID 171184662
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 129373304
(4S)-4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 171184015
(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188895
(4R)-4-(2,5-dimethoxyphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184283

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 171184157) is (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H]1COC(=O)N1.
What is the InChIKey of (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is WHUDPVHLJBISMG-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H9F6NO3/c1-21-8-3-5(11(13,14)15)2-6(12(16,17)18)9(8)7-4-22-10(20)19-7/h2-3,7H,4H2,1H3,(H,19,20)/t7-/m1/s1.
What are the key properties of (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 329.20 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 171184157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).