N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane

C12H22F3N — CID 142399738

IUPACN-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane
SMILESC/C(=C\N=C\CCC(F)(F)F)C(C)C.CC
InChIInChI=1S/C10H16F3N.C2H6/c1-8(2)9(3)7-14-6-4-5-10(11,12)13;1-2/h6-8H,4-5H2,1-3H3;1-2H3/b9-7+,14-6+;
InChIKeyOMBYFFZQIKJBIV-CVNVEYKZSA-N
MW237.31 g/mol
LogP4.99
Rot. Bonds4

About N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane

N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane (PubChem CID 142399738) has the molecular formula C12H22F3N and a molecular weight of 237.31 g/mol. Its IUPAC name is N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane.

Molecular Properties

Compound NameN-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane
PubChem CID142399738
Molecular FormulaC12H22F3N
Molecular Weight237.31 g/mol
Exact Mass237.17
IUPAC NameN-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane
SMILESC/C(=C\N=C\CCC(F)(F)F)C(C)C.CC
InChIInChI=1S/C10H16F3N.C2H6/c1-8(2)9(3)7-14-6-4-5-10(11,12)13;1-2/h6-8H,4-5H2,1-3H3;1-2H3/b9-7+,14-6+;
InChIKeyOMBYFFZQIKJBIV-CVNVEYKZSA-N
XLogP4.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane with MolForge

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Related Compounds

3-methyl-4-methylidene-5-(trifluoromethyl)-3H-pyridine
CID 117863563
N-(3,3-difluoro-2-methylbut-1-enyl)ethanimine
CID 123912308
4,4,4-trifluoro-N-[(E)-2,3,3-trimethylbut-1-enyl]butan-1-imine
CID 142360122
3-methyl-N-[(E)-2-(trifluoromethyl)but-1-enyl]butan-2-imine
CID 145484252
5-Propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine
CID 166850801
N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine
CID 142399739
N-[(1Z)-2-methyl-3-(trifluoromethyl)buta-1,3-dienyl]ethanimine
CID 143084952
4-methyl-3-(trifluoromethyl)-3H-pyridine
CID 162540740
N-[(Z,3R)-2,3-dimethylpent-1-enyl]-2-(trifluoromethyl)prop-2-en-1-imine
CID 170710110
3,7-Diethyl-5-azanona-3,5-diene
CID 12413470
2-methyl-N-(2-methylbut-1-enyl)propan-1-imine
CID 90886341
N-(2,3-dimethylbut-1-enyl)ethanimine
CID 123561451

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane?
The IUPAC name of N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane (CID 142399738) is N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane.
What is the SMILES notation for N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane?
The canonical SMILES for N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane is C/C(=C\N=C\CCC(F)(F)F)C(C)C.CC.
What is the InChIKey of N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane?
The InChIKey is OMBYFFZQIKJBIV-CVNVEYKZSA-N. The full InChI is InChI=1S/C10H16F3N.C2H6/c1-8(2)9(3)7-14-6-4-5-10(11,12)13;1-2/h6-8H,4-5H2,1-3H3;1-2H3/b9-7+,14-6+;.
What are the key properties of N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane?
N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane has a molecular weight of 237.31 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-dimethylbut-1-enyl]-4,4,4-trifluorobutan-1-imine;ethane is sourced from PubChem (CID 142399738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).