(2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride

C4H10ClF3N2 — CID 175563958

IUPAC(2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride
SMILESC[C@@H](C(N)N)C(F)(F)F.Cl
InChIInChI=1S/C4H9F3N2.ClH/c1-2(3(8)9)4(5,6)7;/h2-3H,8-9H2,1H3;1H/t2-;/m0./s1
InChIKeyZOJUFIIOIZULRH-DKWTVANSSA-N
MW178.59 g/mol
LogP0.85
Rot. Bonds1

About (2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride

(2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride (PubChem CID 175563958) has the molecular formula C4H10ClF3N2 and a molecular weight of 178.59 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride
PubChem CID175563958
Molecular FormulaC4H10ClF3N2
Molecular Weight178.59 g/mol
Exact Mass178.05
IUPAC Name(2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride
SMILESC[C@@H](C(N)N)C(F)(F)F.Cl
InChIInChI=1S/C4H9F3N2.ClH/c1-2(3(8)9)4(5,6)7;/h2-3H,8-9H2,1H3;1H/t2-;/m0./s1
InChIKeyZOJUFIIOIZULRH-DKWTVANSSA-N
XLogP0.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.59
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride?
The IUPAC name of (2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride (CID 175563958) is (2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride is C[C@@H](C(N)N)C(F)(F)F.Cl.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride?
The InChIKey is ZOJUFIIOIZULRH-DKWTVANSSA-N. The full InChI is InChI=1S/C4H9F3N2.ClH/c1-2(3(8)9)4(5,6)7;/h2-3H,8-9H2,1H3;1H/t2-;/m0./s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride?
(2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride has a molecular weight of 178.59 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-methylpropane-1,1-diamine;hydrochloride is sourced from PubChem (CID 175563958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).