(3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine

C12H16F3N — CID 143684725

IUPAC(3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine
SMILESC=CC/N=C(C)/C(C)=C/C=C(\C)C(F)(F)F
InChIInChI=1S/C12H16F3N/c1-5-8-16-11(4)9(2)6-7-10(3)12(13,14)15/h5-7H,1,8H2,2-4H3/b9-6+,10-7+,16-11+
InChIKeyUWDONQNRGGYIBP-JSMAFXSWSA-N
MW231.26 g/mol
LogP4.09
Rot. Bonds4

About (3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine

(3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine (PubChem CID 143684725) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is (3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine
PubChem CID143684725
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name(3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine
SMILESC=CC/N=C(C)/C(C)=C/C=C(\C)C(F)(F)F
InChIInChI=1S/C12H16F3N/c1-5-8-16-11(4)9(2)6-7-10(3)12(13,14)15/h5-7H,1,8H2,2-4H3/b9-6+,10-7+,16-11+
InChIKeyUWDONQNRGGYIBP-JSMAFXSWSA-N
XLogP4.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine?
The IUPAC name of (3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine (CID 143684725) is (3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine.
What is the SMILES notation for (3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine?
The canonical SMILES for (3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine is C=CC/N=C(C)/C(C)=C/C=C(\C)C(F)(F)F.
What is the InChIKey of (3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine?
The InChIKey is UWDONQNRGGYIBP-JSMAFXSWSA-N. The full InChI is InChI=1S/C12H16F3N/c1-5-8-16-11(4)9(2)6-7-10(3)12(13,14)15/h5-7H,1,8H2,2-4H3/b9-6+,10-7+,16-11+.
What are the key properties of (3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine?
(3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine has a molecular weight of 231.26 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine is sourced from PubChem (CID 143684725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).