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

C9H17F3N2O — CID 79261112

IUPACN-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESFC(F)(F)CNCCNCC1CCOC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)7-14-3-2-13-5-8-1-4-15-6-8/h8,13-14H,1-7H2
InChIKeyBXRMWBBUSAENMI-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.76
Rot. Bonds6

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

N-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 79261112) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID79261112
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC NameN-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESFC(F)(F)CNCCNCC1CCOC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)7-14-3-2-13-5-8-1-4-15-6-8/h8,13-14H,1-7H2
InChIKeyBXRMWBBUSAENMI-UHFFFAOYSA-N
XLogP0.76
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
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'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 79261112) is N-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is FC(F)(F)CNCCNCC1CCOC1.
What is the InChIKey of N-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is BXRMWBBUSAENMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c10-9(11,12)7-14-3-2-13-5-8-1-4-15-6-8/h8,13-14H,1-7H2.
What are the key properties of N-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 226.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 79261112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).