(3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium

C5H8F3N2+ — CID 163661998

IUPAC(3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium
SMILESCC(C=[NH+]C(F)(F)F)=CN
InChIInChI=1S/C5H7F3N2/c1-4(2-9)3-10-5(6,7)8/h2-3H,9H2,1H3/p+1
InChIKeyBBPOPWWJVYHQDJ-UHFFFAOYSA-O
MW153.13 g/mol
LogP-0.48
Rot. Bonds1

About (3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium

(3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium (PubChem CID 163661998) has the molecular formula C5H8F3N2+ and a molecular weight of 153.13 g/mol. Its IUPAC name is (3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium.

Molecular Properties

Compound Name(3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium
PubChem CID163661998
Molecular FormulaC5H8F3N2+
Molecular Weight153.13 g/mol
Exact Mass153.06
IUPAC Name(3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium
SMILESCC(C=[NH+]C(F)(F)F)=CN
InChIInChI=1S/C5H7F3N2/c1-4(2-9)3-10-5(6,7)8/h2-3H,9H2,1H3/p+1
InChIKeyBBPOPWWJVYHQDJ-UHFFFAOYSA-O
XLogP-0.48
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.13
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium?
The IUPAC name of (3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium (CID 163661998) is (3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium.
What is the SMILES notation for (3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium?
The canonical SMILES for (3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium is CC(C=[NH+]C(F)(F)F)=CN.
What is the InChIKey of (3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium?
The InChIKey is BBPOPWWJVYHQDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H7F3N2/c1-4(2-9)3-10-5(6,7)8/h2-3H,9H2,1H3/p+1.
What are the key properties of (3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium?
(3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium has a molecular weight of 153.13 g/mol, XLogP of -0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylprop-2-enylidene)-(trifluoromethyl)azanium is sourced from PubChem (CID 163661998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).