(2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile

C9H9F3N2 — CID 87174310

IUPAC(2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile
SMILESC=C(N)/C=C(C(\C#N)=C/C)/C(F)(F)F
InChIInChI=1S/C9H9F3N2/c1-3-7(5-13)8(4-6(2)14)9(10,11)12/h3-4H,2,14H2,1H3/b7-3-,8-4+
InChIKeyGJGHELOKPZHBQK-KYPMKJFLSA-N
MW202.18 g/mol
LogP2.42
Rot. Bonds2

About (2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile

(2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile (PubChem CID 87174310) has the molecular formula C9H9F3N2 and a molecular weight of 202.18 g/mol. Its IUPAC name is (2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile
PubChem CID87174310
Molecular FormulaC9H9F3N2
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name(2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile
SMILESC=C(N)/C=C(C(\C#N)=C/C)/C(F)(F)F
InChIInChI=1S/C9H9F3N2/c1-3-7(5-13)8(4-6(2)14)9(10,11)12/h3-4H,2,14H2,1H3/b7-3-,8-4+
InChIKeyGJGHELOKPZHBQK-KYPMKJFLSA-N
XLogP2.42
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 52.42
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 (2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile?
The IUPAC name of (2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile (CID 87174310) is (2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile is C=C(N)/C=C(C(\C#N)=C/C)/C(F)(F)F.
What is the InChIKey of (2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile?
The InChIKey is GJGHELOKPZHBQK-KYPMKJFLSA-N. The full InChI is InChI=1S/C9H9F3N2/c1-3-7(5-13)8(4-6(2)14)9(10,11)12/h3-4H,2,14H2,1H3/b7-3-,8-4+.
What are the key properties of (2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile?
(2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile has a molecular weight of 202.18 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-5-amino-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile is sourced from PubChem (CID 87174310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).