(3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine

C10H12F3N — CID 176921225

IUPAC(3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine
SMILESC=C/C=C/C(C)=N/C=C(\C)C(F)(F)F
InChIInChI=1S/C10H12F3N/c1-4-5-6-9(3)14-7-8(2)10(11,12)13/h4-7H,1H2,2-3H3/b6-5+,8-7+,14-9+
InChIKeyDFFNVVVIMVDOOX-VQSRGHASSA-N
MW203.21 g/mol
LogP3.66
Rot. Bonds3

About (3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine

(3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine (PubChem CID 176921225) has the molecular formula C10H12F3N and a molecular weight of 203.21 g/mol. Its IUPAC name is (3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine
PubChem CID176921225
Molecular FormulaC10H12F3N
Molecular Weight203.21 g/mol
Exact Mass203.09
IUPAC Name(3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine
SMILESC=C/C=C/C(C)=N/C=C(\C)C(F)(F)F
InChIInChI=1S/C10H12F3N/c1-4-5-6-9(3)14-7-8(2)10(11,12)13/h4-7H,1H2,2-3H3/b6-5+,8-7+,14-9+
InChIKeyDFFNVVVIMVDOOX-VQSRGHASSA-N
XLogP3.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 53.66
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

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CID 123152051
(3E)-N-ethyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine
CID 123705581
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CID 123854580
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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine?
The IUPAC name of (3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine (CID 176921225) is (3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine.
What is the SMILES notation for (3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine?
The canonical SMILES for (3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine is C=C/C=C/C(C)=N/C=C(\C)C(F)(F)F.
What is the InChIKey of (3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine?
The InChIKey is DFFNVVVIMVDOOX-VQSRGHASSA-N. The full InChI is InChI=1S/C10H12F3N/c1-4-5-6-9(3)14-7-8(2)10(11,12)13/h4-7H,1H2,2-3H3/b6-5+,8-7+,14-9+.
What are the key properties of (3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine?
(3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine has a molecular weight of 203.21 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine is sourced from PubChem (CID 176921225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).