(3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride

C7H14ClF3N2O — CID 138598368

IUPAC(3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride
SMILESCl.N[C@@H]1CCOC[C@H]1NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O.ClH/c8-7(9,10)4-12-6-3-13-2-1-5(6)11;/h5-6,12H,1-4,11H2;1H/t5-,6-;/m1./s1
InChIKeyPPBLCQZXMZHVBK-KGZKBUQUSA-N
MW234.65 g/mol
LogP0.68
Rot. Bonds2

About (3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride

(3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride (PubChem CID 138598368) has the molecular formula C7H14ClF3N2O and a molecular weight of 234.65 g/mol. Its IUPAC name is (3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride
PubChem CID138598368
Molecular FormulaC7H14ClF3N2O
Molecular Weight234.65 g/mol
Exact Mass234.07
IUPAC Name(3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride
SMILESCl.N[C@@H]1CCOC[C@H]1NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O.ClH/c8-7(9,10)4-12-6-3-13-2-1-5(6)11;/h5-6,12H,1-4,11H2;1H/t5-,6-;/m1./s1
InChIKeyPPBLCQZXMZHVBK-KGZKBUQUSA-N
XLogP0.68
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.65
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride?
The IUPAC name of (3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride (CID 138598368) is (3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride.
What is the SMILES notation for (3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride?
The canonical SMILES for (3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride is Cl.N[C@@H]1CCOC[C@H]1NCC(F)(F)F.
What is the InChIKey of (3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride?
The InChIKey is PPBLCQZXMZHVBK-KGZKBUQUSA-N. The full InChI is InChI=1S/C7H13F3N2O.ClH/c8-7(9,10)4-12-6-3-13-2-1-5(6)11;/h5-6,12H,1-4,11H2;1H/t5-,6-;/m1./s1.
What are the key properties of (3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride?
(3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride has a molecular weight of 234.65 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-N-(2,2,2-trifluoroethyl)oxane-3,4-diamine;hydrochloride is sourced from PubChem (CID 138598368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).