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

C12H18F3N — CID 174202549

IUPAC1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine
SMILESC=C(/C=C\N=C(/C(C)CC)C(F)(F)F)CC
InChIInChI=1S/C12H18F3N/c1-5-9(3)7-8-16-11(10(4)6-2)12(13,14)15/h7-8,10H,3,5-6H2,1-2,4H3/b8-7-,16-11+
InChIKeyOTMHIENELLEZHM-ZUNDVZSGSA-N
MW233.28 g/mol
LogP4.52
Rot. Bonds5

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

1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine (PubChem CID 174202549) has the molecular formula C12H18F3N and a molecular weight of 233.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine
PubChem CID174202549
Molecular FormulaC12H18F3N
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine
SMILESC=C(/C=C\N=C(/C(C)CC)C(F)(F)F)CC
InChIInChI=1S/C12H18F3N/c1-5-9(3)7-8-16-11(10(4)6-2)12(13,14)15/h7-8,10H,3,5-6H2,1-2,4H3/b8-7-,16-11+
InChIKeyOTMHIENELLEZHM-ZUNDVZSGSA-N
XLogP4.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine?
The IUPAC name of 1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine (CID 174202549) is 1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine.
What is the SMILES notation for 1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine?
The canonical SMILES for 1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine is C=C(/C=C\N=C(/C(C)CC)C(F)(F)F)CC.
What is the InChIKey of 1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine?
The InChIKey is OTMHIENELLEZHM-ZUNDVZSGSA-N. The full InChI is InChI=1S/C12H18F3N/c1-5-9(3)7-8-16-11(10(4)6-2)12(13,14)15/h7-8,10H,3,5-6H2,1-2,4H3/b8-7-,16-11+.
What are the key properties of 1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine?
1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine has a molecular weight of 233.28 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine is sourced from PubChem (CID 174202549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).