(E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol

C8H12F3NO — CID 148727196

IUPAC(E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol
SMILESC/C=C(\C=C/N)C(C)(O)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-3-6(4-5-12)7(2,13)8(9,10)11/h3-5,13H,12H2,1-2H3/b5-4-,6-3+
InChIKeyIHMIQXLLOZLKPR-XNYOYJNRSA-N
MW195.18 g/mol
LogP1.72
Rot. Bonds2

About (E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol

(E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol (PubChem CID 148727196) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is (E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol.

Molecular Properties

Compound Name(E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol
PubChem CID148727196
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name(E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol
SMILESC/C=C(\C=C/N)C(C)(O)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-3-6(4-5-12)7(2,13)8(9,10)11/h3-5,13H,12H2,1-2H3/b5-4-,6-3+
InChIKeyIHMIQXLLOZLKPR-XNYOYJNRSA-N
XLogP1.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol?
The IUPAC name of (E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol (CID 148727196) is (E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol.
What is the SMILES notation for (E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol?
The canonical SMILES for (E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol is C/C=C(\C=C/N)C(C)(O)C(F)(F)F.
What is the InChIKey of (E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol?
The InChIKey is IHMIQXLLOZLKPR-XNYOYJNRSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-3-6(4-5-12)7(2,13)8(9,10)11/h3-5,13H,12H2,1-2H3/b5-4-,6-3+.
What are the key properties of (E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol?
(E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol has a molecular weight of 195.18 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-methylpent-3-en-2-ol is sourced from PubChem (CID 148727196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).