(2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile

C20H17F3N2 — CID 144775858

IUPAC(2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1ccc(C)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H17F3N2/c1-4-17(19(12-24)25-3)15-9-8-13(2)18(11-15)14-6-5-7-16(10-14)20(21,22)23/h4-11,25H,1H2,2-3H3/b19-17+
InChIKeyBZKZCEPPTTUYRE-HTXNQAPBSA-N
MW342.36 g/mol
LogP5.32
Rot. Bonds4

About (2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile

(2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile (PubChem CID 144775858) has the molecular formula C20H17F3N2 and a molecular weight of 342.36 g/mol. Its IUPAC name is (2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile
PubChem CID144775858
Molecular FormulaC20H17F3N2
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name(2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1ccc(C)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H17F3N2/c1-4-17(19(12-24)25-3)15-9-8-13(2)18(11-15)14-6-5-7-16(10-14)20(21,22)23/h4-11,25H,1H2,2-3H3/b19-17+
InChIKeyBZKZCEPPTTUYRE-HTXNQAPBSA-N
XLogP5.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.36
LogP ≤ 55.32
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)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile?
The IUPAC name of (2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile (CID 144775858) is (2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile.
What is the SMILES notation for (2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile?
The canonical SMILES for (2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile is C=C/C(=C(/C#N)NC)c1ccc(C)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile?
The InChIKey is BZKZCEPPTTUYRE-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H17F3N2/c1-4-17(19(12-24)25-3)15-9-8-13(2)18(11-15)14-6-5-7-16(10-14)20(21,22)23/h4-11,25H,1H2,2-3H3/b19-17+.
What are the key properties of (2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile?
(2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile has a molecular weight of 342.36 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(methylamino)-3-[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]penta-2,4-dienenitrile is sourced from PubChem (CID 144775858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).