3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine

C8H10F3N — CID 163722363

IUPAC3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine
SMILESC=C(C)/C(C)=N/C(=C)C(F)(F)F
InChIInChI=1S/C8H10F3N/c1-5(2)6(3)12-7(4)8(9,10)11/h1,4H2,2-3H3/b12-6+
InChIKeyKSQWUVRBYWPTMJ-WUXMJOGZSA-N
MW177.17 g/mol
LogP3.10
Rot. Bonds2

About 3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine

3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine (PubChem CID 163722363) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is 3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine.

Molecular Properties

Compound Name3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine
PubChem CID163722363
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine
SMILESC=C(C)/C(C)=N/C(=C)C(F)(F)F
InChIInChI=1S/C8H10F3N/c1-5(2)6(3)12-7(4)8(9,10)11/h1,4H2,2-3H3/b12-6+
InChIKeyKSQWUVRBYWPTMJ-WUXMJOGZSA-N
XLogP3.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 53.10
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 3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine?
The IUPAC name of 3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine (CID 163722363) is 3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine.
What is the SMILES notation for 3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine?
The canonical SMILES for 3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine is C=C(C)/C(C)=N/C(=C)C(F)(F)F.
What is the InChIKey of 3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine?
The InChIKey is KSQWUVRBYWPTMJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C8H10F3N/c1-5(2)6(3)12-7(4)8(9,10)11/h1,4H2,2-3H3/b12-6+.
What are the key properties of 3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine?
3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine has a molecular weight of 177.17 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-3-en-2-imine is sourced from PubChem (CID 163722363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).