N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C12H23F3N2O — CID 55090261

IUPACN-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCC(C)N(CCNCC1CCOC1)CC(F)(F)F
InChIInChI=1S/C12H23F3N2O/c1-10(2)17(9-12(13,14)15)5-4-16-7-11-3-6-18-8-11/h10-11,16H,3-9H2,1-2H3
InChIKeyWWAQPBQKHXDCPY-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.89
Rot. Bonds7

About N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 55090261) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID55090261
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC NameN-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCC(C)N(CCNCC1CCOC1)CC(F)(F)F
InChIInChI=1S/C12H23F3N2O/c1-10(2)17(9-12(13,14)15)5-4-16-7-11-3-6-18-8-11/h10-11,16H,3-9H2,1-2H3
InChIKeyWWAQPBQKHXDCPY-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 55090261) is N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CC(C)N(CCNCC1CCOC1)CC(F)(F)F.
What is the InChIKey of N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is WWAQPBQKHXDCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-10(2)17(9-12(13,14)15)5-4-16-7-11-3-6-18-8-11/h10-11,16H,3-9H2,1-2H3.
What are the key properties of N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 268.32 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 55090261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).