3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine

C12H18F3N — CID 170710133

IUPAC3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine
SMILESC=C(/C=C\N=C(/C)C(C)CC)C(F)(F)CF
InChIInChI=1S/C12H18F3N/c1-5-9(2)11(4)16-7-6-10(3)12(14,15)8-13/h6-7,9H,3,5,8H2,1-2,4H3/b7-6-,16-11+
InChIKeyXJCKRQCLSJLCRA-HWEBNEHYSA-N
MW233.28 g/mol
LogP4.17
Rot. Bonds6

About 3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine

3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine (PubChem CID 170710133) has the molecular formula C12H18F3N and a molecular weight of 233.28 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine.

Molecular Properties

Compound Name3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine
PubChem CID170710133
Molecular FormulaC12H18F3N
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine
SMILESC=C(/C=C\N=C(/C)C(C)CC)C(F)(F)CF
InChIInChI=1S/C12H18F3N/c1-5-9(2)11(4)16-7-6-10(3)12(14,15)8-13/h6-7,9H,3,5,8H2,1-2,4H3/b7-6-,16-11+
InChIKeyXJCKRQCLSJLCRA-HWEBNEHYSA-N
XLogP4.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 54.17
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-[(Z)-2-ethenylhept-1-enyl]-1,1,1-trifluorohexan-2-imine
CID 121405090
N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine
CID 121405211
N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylpentan-2-imine
CID 123854276
1,1-difluoro-3-methyl-N-[(Z)-3-methylbut-1-enyl]butan-2-imine
CID 139305458
ethane;6,6,6-trifluoro-N-[(Z)-prop-1-enyl]hex-1-en-3-imine
CID 144801050
3-methyl-N-[(E)-2-(trifluoromethyl)but-1-enyl]butan-2-imine
CID 145484252
N-[(Z)-4,4,4-trifluoro-3-methylbut-1-enyl]butan-2-imine
CID 155416552
ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine
CID 155731310
3-fluoro-3-methyl-N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]butan-2-imine
CID 156394922
3-[(E,3R)-2-ethenyl-3-methylpent-1-enyl]imino-2-fluorobutan-2-amine
CID 156394990
2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine
CID 163622753
6-(4-Methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine
CID 166651529

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine?
The IUPAC name of 3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine (CID 170710133) is 3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine.
What is the SMILES notation for 3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine?
The canonical SMILES for 3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine is C=C(/C=C\N=C(/C)C(C)CC)C(F)(F)CF.
What is the InChIKey of 3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine?
The InChIKey is XJCKRQCLSJLCRA-HWEBNEHYSA-N. The full InChI is InChI=1S/C12H18F3N/c1-5-9(2)11(4)16-7-6-10(3)12(14,15)8-13/h6-7,9H,3,5,8H2,1-2,4H3/b7-6-,16-11+.
What are the key properties of 3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine?
3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine has a molecular weight of 233.28 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine is sourced from PubChem (CID 170710133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).