(2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile

C8H9F3N2 — CID 129036118

IUPAC(2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC/C(C#N)=C(\C=C(/C)N)C(F)(F)F
InChIInChI=1S/C8H9F3N2/c1-5(4-12)7(3-6(2)13)8(9,10)11/h3H,13H2,1-2H3/b6-3+,7-5-
InChIKeyKKJXQTRTZGDYTO-MZECIPTHSA-N
MW190.17 g/mol
LogP2.25
Rot. Bonds1

About (2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile

(2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile (PubChem CID 129036118) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is (2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
PubChem CID129036118
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name(2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC/C(C#N)=C(\C=C(/C)N)C(F)(F)F
InChIInChI=1S/C8H9F3N2/c1-5(4-12)7(3-6(2)13)8(9,10)11/h3H,13H2,1-2H3/b6-3+,7-5-
InChIKeyKKJXQTRTZGDYTO-MZECIPTHSA-N
XLogP2.25
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile
CID 87174310
(2Z,4E)-5-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine
CID 89140162
(E,2Z)-2-(1-aminoethylidene)-4-fluorohex-3-enenitrile
CID 89148270
(3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile
CID 118656976
(2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile
CID 118906435
(3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile
CID 129170407
(2E,4E)-4,6-bis(trifluoromethyl)hepta-2,4,6-trien-2-amine
CID 132043460
(3E)-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-amine
CID 134407041
(E,2Z)-4-amino-2-(1-fluoroethylidene)pent-3-enenitrile
CID 134408808
(3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile
CID 138527391
(2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine
CID 138527428
(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine
CID 142077871

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile (CID 129036118) is (2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile is C/C(C#N)=C(\C=C(/C)N)C(F)(F)F.
What is the InChIKey of (2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The InChIKey is KKJXQTRTZGDYTO-MZECIPTHSA-N. The full InChI is InChI=1S/C8H9F3N2/c1-5(4-12)7(3-6(2)13)8(9,10)11/h3H,13H2,1-2H3/b6-3+,7-5-.
What are the key properties of (2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
(2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile has a molecular weight of 190.17 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile is sourced from PubChem (CID 129036118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).