N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine

C9H12F3N — CID 142839013

IUPACN-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine
SMILESC/C=N/C=C(\C=C/CC)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-3-5-6-8(7-13-4-2)9(10,11)12/h4-7H,3H2,1-2H3/b6-5-,8-7+,13-4+
InChIKeyQZOQYOBFSDKWHW-XYISKWQMSA-N
MW191.20 g/mol
LogP3.49
Rot. Bonds3

About N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine

N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine (PubChem CID 142839013) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine
PubChem CID142839013
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC NameN-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine
SMILESC/C=N/C=C(\C=C/CC)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-3-5-6-8(7-13-4-2)9(10,11)12/h4-7H,3H2,1-2H3/b6-5-,8-7+,13-4+
InChIKeyQZOQYOBFSDKWHW-XYISKWQMSA-N
XLogP3.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.49
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 N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine (CID 142839013) is N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine is C/C=N/C=C(\C=C/CC)C(F)(F)F.
What is the InChIKey of N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine?
The InChIKey is QZOQYOBFSDKWHW-XYISKWQMSA-N. The full InChI is InChI=1S/C9H12F3N/c1-3-5-6-8(7-13-4-2)9(10,11)12/h4-7H,3H2,1-2H3/b6-5-,8-7+,13-4+.
What are the key properties of N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine?
N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine has a molecular weight of 191.20 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimine is sourced from PubChem (CID 142839013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).