(5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine

C17H13F4NO — CID 134959921

IUPAC(5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine
SMILESF[C@H]1CN=C(c2ccccc2)OC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F4NO/c18-14-10-22-16(12-4-2-1-3-5-12)23-15(14)11-6-8-13(9-7-11)17(19,20)21/h1-9,14-15H,10H2/t14-,15?/m0/s1
InChIKeyFRMWEDYJEDYZJQ-MLCCFXAWSA-N
MW323.29 g/mol
LogP4.56
Rot. Bonds2

About (5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine

(5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine (PubChem CID 134959921) has the molecular formula C17H13F4NO and a molecular weight of 323.29 g/mol. Its IUPAC name is (5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine.

Molecular Properties

Compound Name(5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine
PubChem CID134959921
Molecular FormulaC17H13F4NO
Molecular Weight323.29 g/mol
Exact Mass323.09
IUPAC Name(5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine
SMILESF[C@H]1CN=C(c2ccccc2)OC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F4NO/c18-14-10-22-16(12-4-2-1-3-5-12)23-15(14)11-6-8-13(9-7-11)17(19,20)21/h1-9,14-15H,10H2/t14-,15?/m0/s1
InChIKeyFRMWEDYJEDYZJQ-MLCCFXAWSA-N
XLogP4.56
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

US9963444, Example 47
CID 118528845
2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 2725909
2-(4-fluorophenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 9547849
(5R)-2,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 10911168
2-(2,6-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 14853251
2-(4-hexylphenyl)-5,6-dihydro-4H-1,3-oxazine
CID 137642568
[(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate
CID 101524511
2-Phenyl-4-(4-(trifluoromethyl)phenyl)-4,5-dihydrooxazole
CID 101796545
(5R)-5-(4-fluorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 101796547
2,5-diphenyl-5-(2,2,2-trifluoroethyl)-4H-1,3-oxazole
CID 132602176
2,6-Diphenyl-6-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazine
CID 132602178
2-(4-Fluorophenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazole
CID 134938641

Frequently Asked Questions

What is the IUPAC name of (5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine?
The IUPAC name of (5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine (CID 134959921) is (5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine.
What is the SMILES notation for (5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine?
The canonical SMILES for (5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine is F[C@H]1CN=C(c2ccccc2)OC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine?
The InChIKey is FRMWEDYJEDYZJQ-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H13F4NO/c18-14-10-22-16(12-4-2-1-3-5-12)23-15(14)11-6-8-13(9-7-11)17(19,20)21/h1-9,14-15H,10H2/t14-,15?/m0/s1.
What are the key properties of (5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine?
(5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine has a molecular weight of 323.29 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine is sourced from PubChem (CID 134959921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).