(3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one

C14H14F3NO2 — CID 134858529

IUPAC(3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one
SMILESC[C@H](CC1=N[C@@H](c2ccccc2)COC1=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-9(14(15,16)17)7-11-13(19)20-8-12(18-11)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12-/m1/s1
InChIKeyMNDCWCSDHIDSMQ-BXKDBHETSA-N
MW285.26 g/mol
LogP3.31
Rot. Bonds3

About (3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one

(3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one (PubChem CID 134858529) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is (3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one.

Molecular Properties

Compound Name(3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one
PubChem CID134858529
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name(3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one
SMILESC[C@H](CC1=N[C@@H](c2ccccc2)COC1=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-9(14(15,16)17)7-11-13(19)20-8-12(18-11)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12-/m1/s1
InChIKeyMNDCWCSDHIDSMQ-BXKDBHETSA-N
XLogP3.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one with MolForge

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Related Compounds

4-phenyl-2-trifluoromethyl-4H-oxazol-5-one
CID 23202872
ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate
CID 24809216
3,3,3-Trifluoro-2-(1-phenyl-ethylimino)-propionic acid ethyl ester
CID 10945611
Ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597
(4R)-4-phenyl-2-(4,4,4-trifluoro-3-methylbutyl)-4,5-dihydro-1,3-oxazole
CID 134858563
2H-1,4-Oxazin-2-one, 5,6-dihydro-5-phenyl-, (5S)-
CID 10942968
(R)-3-Methyl-5-phenyl-5,6-dihydro-2H-1,4-oxazin-2-one
CID 11127054
2-Methyl-4-phenyl-5(4H)-oxazolone
CID 12343188
alpha-Isocyanatobenzeneacetic acid, ethyl ester
CID 56982438
(5S)-3-methyl-5-phenyl-5,6-dihydro-2H-1,4-oxazin-2-one
CID 57467834
Potassium (R)-((3-ethoxy-1-methyl-3-oxopropylidene)amino)phenylacetate
CID 23695314
2-[(4-Ethoxy-4-oxobutan-2-ylidene)amino]-2-phenylacetic acid
CID 103452

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one?
The IUPAC name of (3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one (CID 134858529) is (3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one.
What is the SMILES notation for (3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one?
The canonical SMILES for (3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one is C[C@H](CC1=N[C@@H](c2ccccc2)COC1=O)C(F)(F)F.
What is the InChIKey of (3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one?
The InChIKey is MNDCWCSDHIDSMQ-BXKDBHETSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-9(14(15,16)17)7-11-13(19)20-8-12(18-11)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12-/m1/s1.
What are the key properties of (3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one?
(3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one has a molecular weight of 285.26 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one is sourced from PubChem (CID 134858529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).