1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C9H17F3N2O — CID 65377392

IUPAC1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESNCC(NCC(F)(F)F)C1CCOCC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)6-14-8(5-13)7-1-3-15-4-2-7/h7-8,14H,1-6,13H2
InChIKeyDNPIUFKPJAOZGN-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.89
Rot. Bonds4

About 1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 65377392) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID65377392
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESNCC(NCC(F)(F)F)C1CCOCC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)6-14-8(5-13)7-1-3-15-4-2-7/h7-8,14H,1-6,13H2
InChIKeyDNPIUFKPJAOZGN-UHFFFAOYSA-N
XLogP0.89
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of 1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 65377392) is 1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is NCC(NCC(F)(F)F)C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is DNPIUFKPJAOZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c10-9(11,12)6-14-8(5-13)7-1-3-15-4-2-7/h7-8,14H,1-6,13H2.
What are the key properties of 1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 226.24 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 65377392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).