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

C10H13F3N2 — CID 146329172

IUPAC(2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC/C(N)=C\C(=C(\C#N)C(C)C)C(F)(F)F
InChIInChI=1S/C10H13F3N2/c1-6(2)8(5-14)9(4-7(3)15)10(11,12)13/h4,6H,15H2,1-3H3/b7-4+,9-8+
InChIKeyJBLXQBDKCXMGIF-NUXDXBQRSA-N
MW218.22 g/mol
LogP2.89
Rot. Bonds2

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

(2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile (PubChem CID 146329172) has the molecular formula C10H13F3N2 and a molecular weight of 218.22 g/mol. Its IUPAC name is (2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile
PubChem CID146329172
Molecular FormulaC10H13F3N2
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name(2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC/C(N)=C\C(=C(\C#N)C(C)C)C(F)(F)F
InChIInChI=1S/C10H13F3N2/c1-6(2)8(5-14)9(4-7(3)15)10(11,12)13/h4,6H,15H2,1-3H3/b7-4+,9-8+
InChIKeyJBLXQBDKCXMGIF-NUXDXBQRSA-N
XLogP2.89
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.89
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-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile (CID 146329172) is (2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile is C/C(N)=C\C(=C(\C#N)C(C)C)C(F)(F)F.
What is the InChIKey of (2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The InChIKey is JBLXQBDKCXMGIF-NUXDXBQRSA-N. The full InChI is InChI=1S/C10H13F3N2/c1-6(2)8(5-14)9(4-7(3)15)10(11,12)13/h4,6H,15H2,1-3H3/b7-4+,9-8+.
What are the key properties of (2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
(2Z,4E)-5-amino-2-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile has a molecular weight of 218.22 g/mol, XLogP of 2.89, 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-propan-2-yl-3-(trifluoromethyl)hexa-2,4-dienenitrile is sourced from PubChem (CID 146329172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).