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

C15H18F3NO — CID 10517245

IUPAC(4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESFC(F)(F)c1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1
InChIInChI=1S/C15H18F3NO/c16-15(17,18)12-7-5-10(6-8-12)14-19-9-11-3-1-2-4-13(11)20-14/h5-8,11,13-14,19H,1-4,9H2/t11-,13+,14?/m1/s1
InChIKeyBTMUMMQSASCEBR-LXKBMQFRSA-N
MW285.31 g/mol
LogP3.88
Rot. Bonds1

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

(4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10517245) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is (4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
PubChem CID10517245
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name(4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESFC(F)(F)c1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1
InChIInChI=1S/C15H18F3NO/c16-15(17,18)12-7-5-10(6-8-12)14-19-9-11-3-1-2-4-13(11)20-14/h5-8,11,13-14,19H,1-4,9H2/t11-,13+,14?/m1/s1
InChIKeyBTMUMMQSASCEBR-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2H-1,3-Oxazine, tetrahydro-2-phenyl-
CID 352488
(4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 10796682
(4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 10820469
4-(4-Trifluoromethylbenzyloxy)piperidine
CID 17825545
4-[[4-(2,2,2-Trifluoroethoxymethyl)phenyl]methoxy]piperidine
CID 20735346
4-[[4-(2,2,3,3,3-Pentafluoropropoxymethyl)phenyl]methoxy]piperidine
CID 20735347
4-[[4-(2,2,3,3,4,4,4-Heptafluorobutoxymethyl)phenyl]methoxy]piperidine
CID 20735348
4-[[4-(2,2,3,3,4,4,5,5,6,6-Decafluoroheptoxymethyl)phenyl]methoxy]piperidine
CID 20735349
4-[[4-(2,2,3,3,4,4,5,5-Octafluoropentoxymethyl)phenyl]methoxy]piperidine
CID 20735350
4-[[4-(2,2,3,3-Tetrafluoropropoxymethyl)phenyl]methoxy]piperidine
CID 20735351
4-[[4-(2-Fluoroethoxymethyl)phenyl]methoxy]piperidine
CID 20735353
N-[phenyl(2,2,2-trifluoroethoxy)methyl]piperidin-2-amine
CID 54189773

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (CID 10517245) is (4aR,8aS)-2-[4-(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-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is FC(F)(F)c1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1.
What is the InChIKey of (4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is BTMUMMQSASCEBR-LXKBMQFRSA-N. The full InChI is InChI=1S/C15H18F3NO/c16-15(17,18)12-7-5-10(6-8-12)14-19-9-11-3-1-2-4-13(11)20-14/h5-8,11,13-14,19H,1-4,9H2/t11-,13+,14?/m1/s1.
What are the key properties of (4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
(4aR,8aS)-2-[4-(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-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10517245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).