1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine

C9H12F3N — CID 88900846

IUPAC1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine
SMILESC=C/C(=N\C=C(/C)CC)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-4-7(3)6-13-8(5-2)9(10,11)12/h5-6H,2,4H2,1,3H3/b7-6+,13-8+
InChIKeyVBIPVEDXSCQTHB-GTTXMNNRSA-N
MW191.20 g/mol
LogP3.49
Rot. Bonds3

About 1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine

1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine (PubChem CID 88900846) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine
PubChem CID88900846
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine
SMILESC=C/C(=N\C=C(/C)CC)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-4-7(3)6-13-8(5-2)9(10,11)12/h5-6H,2,4H2,1,3H3/b7-6+,13-8+
InChIKeyVBIPVEDXSCQTHB-GTTXMNNRSA-N
XLogP3.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.49
H-Bond Donors ≤ 50
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 1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine?
The IUPAC name of 1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine (CID 88900846) is 1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine.
What is the SMILES notation for 1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine?
The canonical SMILES for 1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine is C=C/C(=N\C=C(/C)CC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine?
The InChIKey is VBIPVEDXSCQTHB-GTTXMNNRSA-N. The full InChI is InChI=1S/C9H12F3N/c1-4-7(3)6-13-8(5-2)9(10,11)12/h5-6H,2,4H2,1,3H3/b7-6+,13-8+.
What are the key properties of 1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine?
1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine has a molecular weight of 191.20 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine is sourced from PubChem (CID 88900846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).