N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine

C5H11F3N2O — CID 82710796

IUPACN'-(2,2,2-trifluoroethoxy)propane-1,3-diamine
SMILESNCCCNOCC(F)(F)F
InChIInChI=1S/C5H11F3N2O/c6-5(7,8)4-11-10-3-1-2-9/h10H,1-4,9H2
InChIKeyZDIHOFJIXNELEO-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.42
Rot. Bonds5

About N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine

N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine (PubChem CID 82710796) has the molecular formula C5H11F3N2O and a molecular weight of 172.15 g/mol. Its IUPAC name is N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2,2,2-trifluoroethoxy)propane-1,3-diamine
PubChem CID82710796
Molecular FormulaC5H11F3N2O
Molecular Weight172.15 g/mol
Exact Mass172.08
IUPAC NameN'-(2,2,2-trifluoroethoxy)propane-1,3-diamine
SMILESNCCCNOCC(F)(F)F
InChIInChI=1S/C5H11F3N2O/c6-5(7,8)4-11-10-3-1-2-9/h10H,1-4,9H2
InChIKeyZDIHOFJIXNELEO-UHFFFAOYSA-N
XLogP0.42
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine?
The IUPAC name of N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine (CID 82710796) is N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine.
What is the SMILES notation for N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine?
The canonical SMILES for N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine is NCCCNOCC(F)(F)F.
What is the InChIKey of N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine?
The InChIKey is ZDIHOFJIXNELEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F3N2O/c6-5(7,8)4-11-10-3-1-2-9/h10H,1-4,9H2.
What are the key properties of N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine?
N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine has a molecular weight of 172.15 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2,2-trifluoroethoxy)propane-1,3-diamine is sourced from PubChem (CID 82710796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).