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

C12H21F3N2O — CID 103366269

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine
SMILESNCC(CN1CCOC2CCCCC21)C(F)(F)F
InChIInChI=1S/C12H21F3N2O/c13-12(14,15)9(7-16)8-17-5-6-18-11-4-2-1-3-10(11)17/h9-11H,1-8,16H2
InChIKeyUFOCLFJKOCRBAM-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.77
Rot. Bonds3

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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine (PubChem CID 103366269) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine
PubChem CID103366269
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine
SMILESNCC(CN1CCOC2CCCCC21)C(F)(F)F
InChIInChI=1S/C12H21F3N2O/c13-12(14,15)9(7-16)8-17-5-6-18-11-4-2-1-3-10(11)17/h9-11H,1-8,16H2
InChIKeyUFOCLFJKOCRBAM-UHFFFAOYSA-N
XLogP1.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine (CID 103366269) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine is NCC(CN1CCOC2CCCCC21)C(F)(F)F.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine?
The InChIKey is UFOCLFJKOCRBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c13-12(14,15)9(7-16)8-17-5-6-18-11-4-2-1-3-10(11)17/h9-11H,1-8,16H2.
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine has a molecular weight of 266.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 103366269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).