4,4-difluoro-3-methylbutan-2-imine

C5H9F2N — CID 162605613

IUPAC4,4-difluoro-3-methylbutan-2-imine
SMILES[H]/N=C(\C)C(C)C(F)F
InChIInChI=1S/C5H9F2N/c1-3(4(2)8)5(6)7/h3,5,8H,1-2H3/b8-4+
InChIKeyAOLVYLCNDHGUDF-XBXARRHUSA-N
MW121.13 g/mol
LogP1.93
Rot. Bonds2

About 4,4-difluoro-3-methylbutan-2-imine

4,4-difluoro-3-methylbutan-2-imine (PubChem CID 162605613) has the molecular formula C5H9F2N and a molecular weight of 121.13 g/mol. Its IUPAC name is 4,4-difluoro-3-methylbutan-2-imine.

Molecular Properties

Compound Name4,4-difluoro-3-methylbutan-2-imine
PubChem CID162605613
Molecular FormulaC5H9F2N
Molecular Weight121.13 g/mol
Exact Mass121.07
IUPAC Name4,4-difluoro-3-methylbutan-2-imine
SMILES[H]/N=C(\C)C(C)C(F)F
InChIInChI=1S/C5H9F2N/c1-3(4(2)8)5(6)7/h3,5,8H,1-2H3/b8-4+
InChIKeyAOLVYLCNDHGUDF-XBXARRHUSA-N
XLogP1.93
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.13
LogP ≤ 51.93
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 4,4-difluoro-3-methylbutan-2-imine?
The IUPAC name of 4,4-difluoro-3-methylbutan-2-imine (CID 162605613) is 4,4-difluoro-3-methylbutan-2-imine.
What is the SMILES notation for 4,4-difluoro-3-methylbutan-2-imine?
The canonical SMILES for 4,4-difluoro-3-methylbutan-2-imine is [H]/N=C(\C)C(C)C(F)F.
What is the InChIKey of 4,4-difluoro-3-methylbutan-2-imine?
The InChIKey is AOLVYLCNDHGUDF-XBXARRHUSA-N. The full InChI is InChI=1S/C5H9F2N/c1-3(4(2)8)5(6)7/h3,5,8H,1-2H3/b8-4+.
What are the key properties of 4,4-difluoro-3-methylbutan-2-imine?
4,4-difluoro-3-methylbutan-2-imine has a molecular weight of 121.13 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methylbutan-2-imine is sourced from PubChem (CID 162605613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).