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

C14H18FNO — CID 10796682

IUPAC(4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESFc1cccc(C2NC[C@H]3CCCC[C@@H]3O2)c1
InChIInChI=1S/C14H18FNO/c15-12-6-3-5-10(8-12)14-16-9-11-4-1-2-7-13(11)17-14/h3,5-6,8,11,13-14,16H,1-2,4,7,9H2/t11-,13+,14?/m1/s1
InChIKeyKKYIZDSIEAUAGQ-LXKBMQFRSA-N
MW235.30 g/mol
LogP3.00
Rot. Bonds1

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

(4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10796682) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is (4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
PubChem CID10796682
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name(4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESFc1cccc(C2NC[C@H]3CCCC[C@@H]3O2)c1
InChIInChI=1S/C14H18FNO/c15-12-6-3-5-10(8-12)14-16-9-11-4-1-2-7-13(11)17-14/h3,5-6,8,11,13-14,16H,1-2,4,7,9H2/t11-,13+,14?/m1/s1
InChIKeyKKYIZDSIEAUAGQ-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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Related Compounds

N-benzyl-2-[(2R,6S)-6-phenyloxan-2-yl]ethanamine
CID 164612462
N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine
CID 164614355
4-[Bis(4-fluorophenyl)methoxy]piperidine
CID 13105632
4-[(4-Fluorophenyl)methoxy]piperidine hydrochloride
CID 46735675
2H-1,3-Oxazine, tetrahydro-2-phenyl-
CID 352488
(4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 10517245
(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-Fluorophenyl)phenylmethoxy]piperidine
CID 10334132
3-(4-Fluoro-2-methylphenyl)-4-[(2-methylphenyl)methoxy]piperidine
CID 11652551
3-(4-Fluoro-2-methylphenyl)-4-[(2-propan-2-ylphenyl)methoxy]piperidine
CID 11717108
4-[(4-Fluorophenyl)methoxy]piperidine
CID 13477827
1-Benzyl-4-[1-(3-fluorophenyl)prop-2-enoxymethyl]piperidine
CID 19022851

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (CID 10796682) is (4aR,8aS)-2-(3-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-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is Fc1cccc(C2NC[C@H]3CCCC[C@@H]3O2)c1.
What is the InChIKey of (4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is KKYIZDSIEAUAGQ-LXKBMQFRSA-N. The full InChI is InChI=1S/C14H18FNO/c15-12-6-3-5-10(8-12)14-16-9-11-4-1-2-7-13(11)17-14/h3,5-6,8,11,13-14,16H,1-2,4,7,9H2/t11-,13+,14?/m1/s1.
What are the key properties of (4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
(4aR,8aS)-2-(3-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-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10796682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).