[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine

C16H23FN2O — CID 107113319

IUPAC[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
SMILESNCc1cccc(CN2CCOC3CCCCC32)c1F
InChIInChI=1S/C16H23FN2O/c17-16-12(10-18)4-3-5-13(16)11-19-8-9-20-15-7-2-1-6-14(15)19/h3-5,14-15H,1-2,6-11,18H2
InChIKeyCBMMOBHKIUVINZ-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.43
Rot. Bonds3

About [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine

[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine (PubChem CID 107113319) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
PubChem CID107113319
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
SMILESNCc1cccc(CN2CCOC3CCCCC32)c1F
InChIInChI=1S/C16H23FN2O/c17-16-12(10-18)4-3-5-13(16)11-19-8-9-20-15-7-2-1-6-14(15)19/h3-5,14-15H,1-2,6-11,18H2
InChIKeyCBMMOBHKIUVINZ-UHFFFAOYSA-N
XLogP2.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine with MolForge

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Related Compounds

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol
CID 112616240
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzonitrile
CID 103912086
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine
CID 114478734
1-[[3-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxamide
CID 107113264
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid
CID 63068151
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-methylfuran-3-yl]methanamine
CID 55072059
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-chloroaniline
CID 63745414
methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate
CID 104824591
6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol
CID 100896761
2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline
CID 107274411

Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine?
The IUPAC name of [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine (CID 107113319) is [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine.
What is the SMILES notation for [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine?
The canonical SMILES for [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine is NCc1cccc(CN2CCOC3CCCCC32)c1F.
What is the InChIKey of [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine?
The InChIKey is CBMMOBHKIUVINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c17-16-12(10-18)4-3-5-13(16)11-19-8-9-20-15-7-2-1-6-14(15)19/h3-5,14-15H,1-2,6-11,18H2.
What are the key properties of [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine?
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine has a molecular weight of 278.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine is sourced from PubChem (CID 107113319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).