4,4,4-trifluoro-3-methylbutan-2-imine

C5H8F3N — CID 90825020

IUPAC4,4,4-trifluoro-3-methylbutan-2-imine
SMILES[H]/N=C(\C)C(C)C(F)(F)F
InChIInChI=1S/C5H8F3N/c1-3(4(2)9)5(6,7)8/h3,9H,1-2H3/b9-4+
InChIKeyITQMBIBCSSYYIT-RUDMXATFSA-N
MW139.12 g/mol
LogP2.22
Rot. Bonds1

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

4,4,4-trifluoro-3-methylbutan-2-imine (PubChem CID 90825020) has the molecular formula C5H8F3N and a molecular weight of 139.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methylbutan-2-imine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methylbutan-2-imine
PubChem CID90825020
Molecular FormulaC5H8F3N
Molecular Weight139.12 g/mol
Exact Mass139.06
IUPAC Name4,4,4-trifluoro-3-methylbutan-2-imine
SMILES[H]/N=C(\C)C(C)C(F)(F)F
InChIInChI=1S/C5H8F3N/c1-3(4(2)9)5(6,7)8/h3,9H,1-2H3/b9-4+
InChIKeyITQMBIBCSSYYIT-RUDMXATFSA-N
XLogP2.22
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.12
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluorobutan-2-imine
CID 53693032
1,1,1-Trifluoropentan-2-imine
CID 54067696
1,1,1-Trifluoro-3-methylbutan-2-imine
CID 58977169
4,4,4-Trifluorobutan-2-imine
CID 89064103
1,1-Difluoro-3-methylbutan-2-imine
CID 89424591
1-Fluoro-3-methylbutan-2-imine
CID 89424610
4,4,4-Trifluoro-3,3-dimethylbutan-2-imine
CID 90693772
4-Fluoro-3-methylpentan-2-imine
CID 90764771
1,1-Difluorobutan-2-imine
CID 123348605
2,2-Difluoropentan-3-imine
CID 123948481
1,1-Difluoro-3-methylpentan-2-imine
CID 129313325
1,1,1-Trifluoro-3-methylhexan-2-imine
CID 134468965

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methylbutan-2-imine?
The IUPAC name of 4,4,4-trifluoro-3-methylbutan-2-imine (CID 90825020) is 4,4,4-trifluoro-3-methylbutan-2-imine.
What is the SMILES notation for 4,4,4-trifluoro-3-methylbutan-2-imine?
The canonical SMILES for 4,4,4-trifluoro-3-methylbutan-2-imine is [H]/N=C(\C)C(C)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methylbutan-2-imine?
The InChIKey is ITQMBIBCSSYYIT-RUDMXATFSA-N. The full InChI is InChI=1S/C5H8F3N/c1-3(4(2)9)5(6,7)8/h3,9H,1-2H3/b9-4+.
What are the key properties of 4,4,4-trifluoro-3-methylbutan-2-imine?
4,4,4-trifluoro-3-methylbutan-2-imine has a molecular weight of 139.12 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methylbutan-2-imine is sourced from PubChem (CID 90825020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).