ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine

C10H16F3N — CID 155731310

IUPACethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine
SMILESC=C/C(C)=C\N=C(/C)C(F)(F)F.CC
InChIInChI=1S/C8H10F3N.C2H6/c1-4-6(2)5-12-7(3)8(9,10)11;1-2/h4-5H,1H2,2-3H3;1-2H3/b6-5-,12-7+;
InChIKeyQAVHVJRVOBSJNS-ZFZRLXPFSA-N
MW207.24 g/mol
LogP4.13
Rot. Bonds2

About ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine

ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine (PubChem CID 155731310) has the molecular formula C10H16F3N and a molecular weight of 207.24 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine
PubChem CID155731310
Molecular FormulaC10H16F3N
Molecular Weight207.24 g/mol
Exact Mass207.12
IUPAC Nameethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine
SMILESC=C/C(C)=C\N=C(/C)C(F)(F)F.CC
InChIInChI=1S/C8H10F3N.C2H6/c1-4-6(2)5-12-7(3)8(9,10)11;1-2/h4-5H,1H2,2-3H3;1-2H3/b6-5-,12-7+;
InChIKeyQAVHVJRVOBSJNS-ZFZRLXPFSA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidoyl fluoride
CID 88061450
1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine
CID 88900846
N-[(Z)-2-ethenylhept-1-enyl]-1,1,1-trifluorohexan-2-imine
CID 121405090
N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine
CID 123850187
1,1-difluoro-3-methyl-N-[(Z)-3-methylbut-1-enyl]butan-2-imine
CID 139305458
Ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
CID 143345032
N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine
CID 143519473
2-N-ethyl-1,1,1-trifluoro-3-N-methylidenepropane-2,3-diimine;(3E)-3-methylpenta-1,3-diene
CID 144518336
ethane;1,1,1-trifluoro-N-[(Z)-prop-1-enyl]but-3-en-2-imine
CID 145149506
3-methyl-N-[(E)-2-(trifluoromethyl)but-1-enyl]butan-2-imine
CID 145484252
N-[(Z)-4,4,4-trifluoro-3-methylbut-1-enyl]propan-2-imine
CID 155416551
N-[(Z)-4,4,4-trifluoro-3-methylbut-1-enyl]butan-2-imine
CID 155416552

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine?
The IUPAC name of ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine (CID 155731310) is ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine.
What is the SMILES notation for ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine?
The canonical SMILES for ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine is C=C/C(C)=C\N=C(/C)C(F)(F)F.CC.
What is the InChIKey of ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine?
The InChIKey is QAVHVJRVOBSJNS-ZFZRLXPFSA-N. The full InChI is InChI=1S/C8H10F3N.C2H6/c1-4-6(2)5-12-7(3)8(9,10)11;1-2/h4-5H,1H2,2-3H3;1-2H3/b6-5-,12-7+;.
What are the key properties of ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine?
ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine has a molecular weight of 207.24 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine is sourced from PubChem (CID 155731310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).