2-(difluoromethyl)but-2-en-1-imine

C5H7F2N — CID 123265041

IUPAC2-(difluoromethyl)but-2-en-1-imine
SMILES[H]/N=C/C(=CC)C(F)F
InChIInChI=1S/C5H7F2N/c1-2-4(3-8)5(6)7/h2-3,5,8H,1H3/b4-2?,8-3+
InChIKeyQTXQCFLQVJEYQG-HBSOFYPESA-N
MW119.11 g/mol
LogP1.85
Rot. Bonds2

About 2-(difluoromethyl)but-2-en-1-imine

2-(difluoromethyl)but-2-en-1-imine (PubChem CID 123265041) has the molecular formula C5H7F2N and a molecular weight of 119.11 g/mol. Its IUPAC name is 2-(difluoromethyl)but-2-en-1-imine.

Molecular Properties

Compound Name2-(difluoromethyl)but-2-en-1-imine
PubChem CID123265041
Molecular FormulaC5H7F2N
Molecular Weight119.11 g/mol
Exact Mass119.05
IUPAC Name2-(difluoromethyl)but-2-en-1-imine
SMILES[H]/N=C/C(=CC)C(F)F
InChIInChI=1S/C5H7F2N/c1-2-4(3-8)5(6)7/h2-3,5,8H,1H3/b4-2?,8-3+
InChIKeyQTXQCFLQVJEYQG-HBSOFYPESA-N
XLogP1.85
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.11
LogP ≤ 51.85
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 2-(difluoromethyl)but-2-en-1-imine?
The IUPAC name of 2-(difluoromethyl)but-2-en-1-imine (CID 123265041) is 2-(difluoromethyl)but-2-en-1-imine.
What is the SMILES notation for 2-(difluoromethyl)but-2-en-1-imine?
The canonical SMILES for 2-(difluoromethyl)but-2-en-1-imine is [H]/N=C/C(=CC)C(F)F.
What is the InChIKey of 2-(difluoromethyl)but-2-en-1-imine?
The InChIKey is QTXQCFLQVJEYQG-HBSOFYPESA-N. The full InChI is InChI=1S/C5H7F2N/c1-2-4(3-8)5(6)7/h2-3,5,8H,1H3/b4-2?,8-3+.
What are the key properties of 2-(difluoromethyl)but-2-en-1-imine?
2-(difluoromethyl)but-2-en-1-imine has a molecular weight of 119.11 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 123265041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).