(3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium

C6H12FN2+ — CID 158774485

IUPAC(3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium
SMILESC/[NH+]=C(\F)C(C)=C(C)N
InChIInChI=1S/C6H11FN2/c1-4(5(2)8)6(7)9-3/h8H2,1-3H3/p+1/b5-4?,9-6-
InChIKeyCIUDLVTTXJTGHY-CSZDEEEVSA-O
MW131.17 g/mol
LogP-0.68
Rot. Bonds1

About (3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium

(3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium (PubChem CID 158774485) has the molecular formula C6H12FN2+ and a molecular weight of 131.17 g/mol. Its IUPAC name is (3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium.

Molecular Properties

Compound Name(3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium
PubChem CID158774485
Molecular FormulaC6H12FN2+
Molecular Weight131.17 g/mol
Exact Mass131.10
IUPAC Name(3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium
SMILESC/[NH+]=C(\F)C(C)=C(C)N
InChIInChI=1S/C6H11FN2/c1-4(5(2)8)6(7)9-3/h8H2,1-3H3/p+1/b5-4?,9-6-
InChIKeyCIUDLVTTXJTGHY-CSZDEEEVSA-O
XLogP-0.68
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium?
The IUPAC name of (3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium (CID 158774485) is (3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium.
What is the SMILES notation for (3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium?
The canonical SMILES for (3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium is C/[NH+]=C(\F)C(C)=C(C)N.
What is the InChIKey of (3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium?
The InChIKey is CIUDLVTTXJTGHY-CSZDEEEVSA-O. The full InChI is InChI=1S/C6H11FN2/c1-4(5(2)8)6(7)9-3/h8H2,1-3H3/p+1/b5-4?,9-6-.
What are the key properties of (3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium?
(3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium has a molecular weight of 131.17 g/mol, XLogP of -0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-fluoro-2-methylbut-2-enylidene)-methylazanium is sourced from PubChem (CID 158774485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).