(4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine

C15H18F3NO — CID 10820469

IUPAC(4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESFC(F)(F)c1cccc(C2NC[C@H]3CCCC[C@@H]3O2)c1
InChIInChI=1S/C15H18F3NO/c16-15(17,18)12-6-3-5-10(8-12)14-19-9-11-4-1-2-7-13(11)20-14/h3,5-6,8,11,13-14,19H,1-2,4,7,9H2/t11-,13+,14?/m1/s1
InChIKeyAQFSJQGYIWGTAG-LXKBMQFRSA-N
MW285.31 g/mol
LogP3.88
Rot. Bonds1

About (4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine

(4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10820469) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is (4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
PubChem CID10820469
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name(4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESFC(F)(F)c1cccc(C2NC[C@H]3CCCC[C@@H]3O2)c1
InChIInChI=1S/C15H18F3NO/c16-15(17,18)12-6-3-5-10(8-12)14-19-9-11-4-1-2-7-13(11)20-14/h3,5-6,8,11,13-14,19H,1-2,4,7,9H2/t11-,13+,14?/m1/s1
InChIKeyAQFSJQGYIWGTAG-LXKBMQFRSA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-((3,5-Bis(trifluoromethyl)phenyl)methoxy)-2-phenylpiperidine
CID 132846
L-733,060 hydrochloride
CID 11957600
(S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-phenylpiperidine
CID 11712457
Jdh4VT5tsv
CID 11568372
N-benzyl-2-[(2R,6S)-6-phenyloxan-2-yl]ethanamine
CID 164612462
N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine
CID 164614355
L 733060 (hydrochloride)
CID 4302965
L-733,061 hydrochloride
CID 11568371
3-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-2-phenyl-piperidine
CID 10477054
Lopac-L-137
CID 6603898
(2R,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidine
CID 44319571
(2S,3S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine
CID 44331792

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (CID 10820469) is (4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is FC(F)(F)c1cccc(C2NC[C@H]3CCCC[C@@H]3O2)c1.
What is the InChIKey of (4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is AQFSJQGYIWGTAG-LXKBMQFRSA-N. The full InChI is InChI=1S/C15H18F3NO/c16-15(17,18)12-6-3-5-10(8-12)14-19-9-11-4-1-2-7-13(11)20-14/h3,5-6,8,11,13-14,19H,1-2,4,7,9H2/t11-,13+,14?/m1/s1.
What are the key properties of (4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
(4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 285.31 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10820469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).