3,3-difluoro-N-methylbutan-2-imine

C5H9F2N — CID 118402616

IUPAC3,3-difluoro-N-methylbutan-2-imine
SMILESC/N=C(\C)C(C)(F)F
InChIInChI=1S/C5H9F2N/c1-4(8-3)5(2,6)7/h1-3H3/b8-4+
InChIKeyIEZHILNJRSSIGG-XBXARRHUSA-N
MW121.13 g/mol
LogP1.73
Rot. Bonds1

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

3,3-difluoro-N-methylbutan-2-imine (PubChem CID 118402616) has the molecular formula C5H9F2N and a molecular weight of 121.13 g/mol. Its IUPAC name is 3,3-difluoro-N-methylbutan-2-imine.

Molecular Properties

Compound Name3,3-difluoro-N-methylbutan-2-imine
PubChem CID118402616
Molecular FormulaC5H9F2N
Molecular Weight121.13 g/mol
Exact Mass121.07
IUPAC Name3,3-difluoro-N-methylbutan-2-imine
SMILESC/N=C(\C)C(C)(F)F
InChIInChI=1S/C5H9F2N/c1-4(8-3)5(2,6)7/h1-3H3/b8-4+
InChIKeyIEZHILNJRSSIGG-XBXARRHUSA-N
XLogP1.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.13
LogP ≤ 51.73
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 3,3-difluoro-N-methylbutan-2-imine?
The IUPAC name of 3,3-difluoro-N-methylbutan-2-imine (CID 118402616) is 3,3-difluoro-N-methylbutan-2-imine.
What is the SMILES notation for 3,3-difluoro-N-methylbutan-2-imine?
The canonical SMILES for 3,3-difluoro-N-methylbutan-2-imine is C/N=C(\C)C(C)(F)F.
What is the InChIKey of 3,3-difluoro-N-methylbutan-2-imine?
The InChIKey is IEZHILNJRSSIGG-XBXARRHUSA-N. The full InChI is InChI=1S/C5H9F2N/c1-4(8-3)5(2,6)7/h1-3H3/b8-4+.
What are the key properties of 3,3-difluoro-N-methylbutan-2-imine?
3,3-difluoro-N-methylbutan-2-imine has a molecular weight of 121.13 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-methylbutan-2-imine is sourced from PubChem (CID 118402616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).