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

C14H18FNO — CID 10847358

IUPAC(4aR,8aS)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESFc1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1
InChIInChI=1S/C14H18FNO/c15-12-7-5-10(6-8-12)14-16-9-11-3-1-2-4-13(11)17-14/h5-8,11,13-14,16H,1-4,9H2/t11-,13+,14?/m1/s1
InChIKeyOKFAUDCEDOUTDE-LXKBMQFRSA-N
MW235.30 g/mol
LogP3.00
Rot. Bonds1

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

(4aR,8aS)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10847358) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is (4aR,8aS)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
PubChem CID10847358
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name(4aR,8aS)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESFc1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1
InChIInChI=1S/C14H18FNO/c15-12-7-5-10(6-8-12)14-16-9-11-3-1-2-4-13(11)17-14/h5-8,11,13-14,16H,1-4,9H2/t11-,13+,14?/m1/s1
InChIKeyOKFAUDCEDOUTDE-LXKBMQFRSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (4aR,8aS)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (CID 10847358) is (4aR,8aS)-2-(4-fluorophenyl)-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-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (4aR,8aS)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is Fc1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1.
What is the InChIKey of (4aR,8aS)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is OKFAUDCEDOUTDE-LXKBMQFRSA-N. The full InChI is InChI=1S/C14H18FNO/c15-12-7-5-10(6-8-12)14-16-9-11-3-1-2-4-13(11)17-14/h5-8,11,13-14,16H,1-4,9H2/t11-,13+,14?/m1/s1.
What are the key properties of (4aR,8aS)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
(4aR,8aS)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 235.30 g/mol, XLogP of 3.00, 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-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10847358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).