ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine

C7H12F3N — CID 171493441

IUPACethane;(E)-2-(trifluoromethyl)but-2-en-1-imine
SMILESCC.[H]/N=C/C(=C\C)C(F)(F)F
InChIInChI=1S/C5H6F3N.C2H6/c1-2-4(3-9)5(6,7)8;1-2/h2-3,9H,1H3;1-2H3/b4-2+,9-3+;
InChIKeyJOECIRBBMXKTKM-VPKCIBATSA-N
MW167.17 g/mol
LogP3.17
Rot. Bonds1

About ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine

ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 171493441) has the molecular formula C7H12F3N and a molecular weight of 167.17 g/mol. Its IUPAC name is ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

Compound Nameethane;(E)-2-(trifluoromethyl)but-2-en-1-imine
PubChem CID171493441
Molecular FormulaC7H12F3N
Molecular Weight167.17 g/mol
Exact Mass167.09
IUPAC Nameethane;(E)-2-(trifluoromethyl)but-2-en-1-imine
SMILESCC.[H]/N=C/C(=C\C)C(F)(F)F
InChIInChI=1S/C5H6F3N.C2H6/c1-2-4(3-9)5(6,7)8;1-2/h2-3,9H,1H3;1-2H3/b4-2+,9-3+;
InChIKeyJOECIRBBMXKTKM-VPKCIBATSA-N
XLogP3.17
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 53.17
H-Bond Donors ≤ 51
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 ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine?
The IUPAC name of ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine (CID 171493441) is ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine.
What is the SMILES notation for ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine?
The canonical SMILES for ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine is CC.[H]/N=C/C(=C\C)C(F)(F)F.
What is the InChIKey of ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine?
The InChIKey is JOECIRBBMXKTKM-VPKCIBATSA-N. The full InChI is InChI=1S/C5H6F3N.C2H6/c1-2-4(3-9)5(6,7)8;1-2/h2-3,9H,1H3;1-2H3/b4-2+,9-3+;.
What are the key properties of ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine?
ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 167.17 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 171493441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).