N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine

C7H12FN — CID 14644143

IUPACN-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine
SMILES[2H]C([2H])(C=C)/N=C(\C)C(C)F
InChIInChI=1S/C7H12FN/c1-4-5-9-7(3)6(2)8/h4,6H,1,5H2,2-3H3/b9-7+/i5D2
InChIKeyZTLUMKAGYHMLFT-GPXZFVOZSA-N
MW131.19 g/mol
LogP1.99
Rot. Bonds3

About N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine

N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine (PubChem CID 14644143) has the molecular formula C7H12FN and a molecular weight of 131.19 g/mol. Its IUPAC name is N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine.

Molecular Properties

Compound NameN-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine
PubChem CID14644143
Molecular FormulaC7H12FN
Molecular Weight131.19 g/mol
Exact Mass131.11
IUPAC NameN-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine
SMILES[2H]C([2H])(C=C)/N=C(\C)C(C)F
InChIInChI=1S/C7H12FN/c1-4-5-9-7(3)6(2)8/h4,6H,1,5H2,2-3H3/b9-7+/i5D2
InChIKeyZTLUMKAGYHMLFT-GPXZFVOZSA-N
XLogP1.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.19
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E)-2-fluorobuta-1,3-dienyl]propan-2-imine
CID 144406111
3-fluoro-N-prop-2-enylbutan-2-imine
CID 14644142
N-[(Z)-but-2-enyl]-1-fluoropropan-2-imine
CID 142996710
1-fluoro-N-[(Z)-prop-1-enyl]propan-2-imine
CID 142996728
N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine
CID 171644040
N-(1-Methylethylidene)-2-propen-1-amine
CID 10419135
2-Propen-1-amine, N-(1-methylpropylidene)-
CID 11040655
N-but-2-enylbutan-2-imine
CID 91609276
N-prop-2-enylpentan-3-imine
CID 14644141

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine?
The IUPAC name of N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine (CID 14644143) is N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine.
What is the SMILES notation for N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine?
The canonical SMILES for N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine is [2H]C([2H])(C=C)/N=C(\C)C(C)F.
What is the InChIKey of N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine?
The InChIKey is ZTLUMKAGYHMLFT-GPXZFVOZSA-N. The full InChI is InChI=1S/C7H12FN/c1-4-5-9-7(3)6(2)8/h4,6H,1,5H2,2-3H3/b9-7+/i5D2.
What are the key properties of N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine?
N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine has a molecular weight of 131.19 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dideuterioprop-2-enyl)-3-fluorobutan-2-imine is sourced from PubChem (CID 14644143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).