N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine

C12H21F3N2O — CID 62558602

IUPACN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCCN1CCOC2CCCCC21
InChIInChI=1S/C12H21F3N2O/c13-12(14,15)9-16-5-6-17-7-8-18-11-4-2-1-3-10(11)17/h10-11,16H,1-9H2
InChIKeyINEANTCVPPQBFO-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.78
Rot. Bonds4

About N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 62558602) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID62558602
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC NameN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCCN1CCOC2CCCCC21
InChIInChI=1S/C12H21F3N2O/c13-12(14,15)9-16-5-6-17-7-8-18-11-4-2-1-3-10(11)17/h10-11,16H,1-9H2
InChIKeyINEANTCVPPQBFO-UHFFFAOYSA-N
XLogP1.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine (CID 62558602) is N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCCN1CCOC2CCCCC21.
What is the InChIKey of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is INEANTCVPPQBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c13-12(14,15)9-16-5-6-17-7-8-18-11-4-2-1-3-10(11)17/h10-11,16H,1-9H2.
What are the key properties of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 266.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 62558602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).