4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine

C12H14F3N3 — CID 162592923

IUPAC4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine
SMILES[H]/N=C/C=C(N)C/N=C1/C=C(C(F)(F)F)C=C(C)C1
InChIInChI=1S/C12H14F3N3/c1-8-4-9(12(13,14)15)6-11(5-8)18-7-10(17)2-3-16/h2-4,6,16H,5,7,17H2,1H3/b10-2?,16-3+,18-11+
InChIKeyABJKKWLJBDEIQY-FIMOPISNSA-N
MW257.26 g/mol
LogP2.76
Rot. Bonds3

About 4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine

4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine (PubChem CID 162592923) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine.

Molecular Properties

Compound Name4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine
PubChem CID162592923
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine
SMILES[H]/N=C/C=C(N)C/N=C1/C=C(C(F)(F)F)C=C(C)C1
InChIInChI=1S/C12H14F3N3/c1-8-4-9(12(13,14)15)6-11(5-8)18-7-10(17)2-3-16/h2-4,6,16H,5,7,17H2,1H3/b10-2?,16-3+,18-11+
InChIKeyABJKKWLJBDEIQY-FIMOPISNSA-N
XLogP2.76
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine?
The IUPAC name of 4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine (CID 162592923) is 4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine.
What is the SMILES notation for 4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine?
The canonical SMILES for 4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine is [H]/N=C/C=C(N)C/N=C1/C=C(C(F)(F)F)C=C(C)C1.
What is the InChIKey of 4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine?
The InChIKey is ABJKKWLJBDEIQY-FIMOPISNSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-8-4-9(12(13,14)15)6-11(5-8)18-7-10(17)2-3-16/h2-4,6,16H,5,7,17H2,1H3/b10-2?,16-3+,18-11+.
What are the key properties of 4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine?
4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine has a molecular weight of 257.26 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-1-[[5-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]amino]but-2-en-2-amine is sourced from PubChem (CID 162592923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).