1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine

C7H11F3N2 — CID 174036197

IUPAC1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine
SMILES[H]/N=C/C(=C(N)C(C)C)C(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-4(2)6(12)5(3-11)7(8,9)10/h3-4,11H,12H2,1-2H3/b6-5?,11-3+
InChIKeyCJJLSEMUMYKENL-ZITCFKQISA-N
MW180.17 g/mol
LogP2.07
Rot. Bonds2

About 1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine

1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine (PubChem CID 174036197) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine
PubChem CID174036197
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine
SMILES[H]/N=C/C(=C(N)C(C)C)C(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-4(2)6(12)5(3-11)7(8,9)10/h3-4,11H,12H2,1-2H3/b6-5?,11-3+
InChIKeyCJJLSEMUMYKENL-ZITCFKQISA-N
XLogP2.07
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.07
H-Bond Donors ≤ 52
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-2-methanimidoyl-4-methylpent-2-en-3-amine?
The IUPAC name of 1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine (CID 174036197) is 1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine?
The canonical SMILES for 1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine is [H]/N=C/C(=C(N)C(C)C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine?
The InChIKey is CJJLSEMUMYKENL-ZITCFKQISA-N. The full InChI is InChI=1S/C7H11F3N2/c1-4(2)6(12)5(3-11)7(8,9)10/h3-4,11H,12H2,1-2H3/b6-5?,11-3+.
What are the key properties of 1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine?
1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine has a molecular weight of 180.17 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methanimidoyl-4-methylpent-2-en-3-amine is sourced from PubChem (CID 174036197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).