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

C9H11F3N2 — CID 154977930

IUPAC(2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESCC/C(C#N)=C(\C=C(/C)N)C(F)(F)F
InChIInChI=1S/C9H11F3N2/c1-3-7(5-13)8(4-6(2)14)9(10,11)12/h4H,3,14H2,1-2H3/b6-4+,8-7-
InChIKeyYSAJOOMMYYOJHF-AQXDOAQYSA-N
MW204.19 g/mol
LogP2.64
Rot. Bonds2

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

(2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile (PubChem CID 154977930) has the molecular formula C9H11F3N2 and a molecular weight of 204.19 g/mol. Its IUPAC name is (2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
PubChem CID154977930
Molecular FormulaC9H11F3N2
Molecular Weight204.19 g/mol
Exact Mass204.09
IUPAC Name(2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESCC/C(C#N)=C(\C=C(/C)N)C(F)(F)F
InChIInChI=1S/C9H11F3N2/c1-3-7(5-13)8(4-6(2)14)9(10,11)12/h4H,3,14H2,1-2H3/b6-4+,8-7-
InChIKeyYSAJOOMMYYOJHF-AQXDOAQYSA-N
XLogP2.64
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile (CID 154977930) is (2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile is CC/C(C#N)=C(\C=C(/C)N)C(F)(F)F.
What is the InChIKey of (2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The InChIKey is YSAJOOMMYYOJHF-AQXDOAQYSA-N. The full InChI is InChI=1S/C9H11F3N2/c1-3-7(5-13)8(4-6(2)14)9(10,11)12/h4H,3,14H2,1-2H3/b6-4+,8-7-.
What are the key properties of (2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
(2Z,4E)-5-amino-2-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile has a molecular weight of 204.19 g/mol, XLogP of 2.64, 2 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-ethyl-3-(trifluoromethyl)hexa-2,4-dienenitrile is sourced from PubChem (CID 154977930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).