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

C12H23F3N2O — CID 55179568

IUPACN-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCCN(CCNC1CCOCC1)CC(F)(F)F
InChIInChI=1S/C12H23F3N2O/c1-2-6-17(10-12(13,14)15)7-5-16-11-3-8-18-9-4-11/h11,16H,2-10H2,1H3
InChIKeyKLGGXSXUPFWCDU-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.03
Rot. Bonds7

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

N-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 55179568) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID55179568
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC NameN-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCCN(CCNC1CCOCC1)CC(F)(F)F
InChIInChI=1S/C12H23F3N2O/c1-2-6-17(10-12(13,14)15)7-5-16-11-3-8-18-9-4-11/h11,16H,2-10H2,1H3
InChIKeyKLGGXSXUPFWCDU-UHFFFAOYSA-N
XLogP2.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 55179568) is N-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CCCN(CCNC1CCOCC1)CC(F)(F)F.
What is the InChIKey of N-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is KLGGXSXUPFWCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-2-6-17(10-12(13,14)15)7-5-16-11-3-8-18-9-4-11/h11,16H,2-10H2,1H3.
What are the key properties of N-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 268.32 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 55179568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).