(3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile

C13H10ClF3N2 — CID 143963146

IUPAC(3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile
SMILESN#CC/C=C(\C=C/N)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N2/c14-10-3-4-11(12(8-10)13(15,16)17)9(5-7-19)2-1-6-18/h2-5,7-8H,1,19H2/b7-5-,9-2+
InChIKeySHKCWTRTBATYBN-UJTOQVEMSA-N
MW286.68 g/mol
LogP4.13
Rot. Bonds3

About (3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile

(3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile (PubChem CID 143963146) has the molecular formula C13H10ClF3N2 and a molecular weight of 286.68 g/mol. Its IUPAC name is (3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile
PubChem CID143963146
Molecular FormulaC13H10ClF3N2
Molecular Weight286.68 g/mol
Exact Mass286.05
IUPAC Name(3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile
SMILESN#CC/C=C(\C=C/N)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N2/c14-10-3-4-11(12(8-10)13(15,16)17)9(5-7-19)2-1-6-18/h2-5,7-8H,1,19H2/b7-5-,9-2+
InChIKeySHKCWTRTBATYBN-UJTOQVEMSA-N
XLogP4.13
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile (CID 143963146) is (3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile is N#CC/C=C(\C=C/N)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile?
The InChIKey is SHKCWTRTBATYBN-UJTOQVEMSA-N. The full InChI is InChI=1S/C13H10ClF3N2/c14-10-3-4-11(12(8-10)13(15,16)17)9(5-7-19)2-1-6-18/h2-5,7-8H,1,19H2/b7-5-,9-2+.
What are the key properties of (3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile?
(3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile has a molecular weight of 286.68 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile is sourced from PubChem (CID 143963146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).