1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine

C6H9F3N2 — CID 149190192

IUPAC1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine
SMILESC/N=C/C(C)=C(N)C(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-4(3-11-2)5(10)6(7,8)9/h3H,10H2,1-2H3/b5-4?,11-3+
InChIKeyWHHLBUNHWGRPGC-DAHLWAGWSA-N
MW166.15 g/mol
LogP1.48
Rot. Bonds1

About 1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine

1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine (PubChem CID 149190192) has the molecular formula C6H9F3N2 and a molecular weight of 166.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine
PubChem CID149190192
Molecular FormulaC6H9F3N2
Molecular Weight166.15 g/mol
Exact Mass166.07
IUPAC Name1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine
SMILESC/N=C/C(C)=C(N)C(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-4(3-11-2)5(10)6(7,8)9/h3H,10H2,1-2H3/b5-4?,11-3+
InChIKeyWHHLBUNHWGRPGC-DAHLWAGWSA-N
XLogP1.48
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine (CID 149190192) is 1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine is C/N=C/C(C)=C(N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine?
The InChIKey is WHHLBUNHWGRPGC-DAHLWAGWSA-N. The full InChI is InChI=1S/C6H9F3N2/c1-4(3-11-2)5(10)6(7,8)9/h3H,10H2,1-2H3/b5-4?,11-3+.
What are the key properties of 1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine?
1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine has a molecular weight of 166.15 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methyl-4-methyliminobut-2-en-2-amine is sourced from PubChem (CID 149190192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).