2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile

C18H14F3N5 — CID 168541977

IUPAC2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile
SMILESCN(C)c1ncc(C(F)(F)F)cc1-c1cccc(NC=C(C#N)C#N)c1
InChIInChI=1S/C18H14F3N5/c1-26(2)17-16(7-14(11-25-17)18(19,20)21)13-4-3-5-15(6-13)24-10-12(8-22)9-23/h3-7,10-11,24H,1-2H3
InChIKeyQEPOUBPCCPZUKK-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.18
Rot. Bonds4

About 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile

2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile (PubChem CID 168541977) has the molecular formula C18H14F3N5 and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile
PubChem CID168541977
Molecular FormulaC18H14F3N5
Molecular Weight357.34 g/mol
Exact Mass357.12
IUPAC Name2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile
SMILESCN(C)c1ncc(C(F)(F)F)cc1-c1cccc(NC=C(C#N)C#N)c1
InChIInChI=1S/C18H14F3N5/c1-26(2)17-16(7-14(11-25-17)18(19,20)21)13-4-3-5-15(6-13)24-10-12(8-22)9-23/h3-7,10-11,24H,1-2H3
InChIKeyQEPOUBPCCPZUKK-UHFFFAOYSA-N
XLogP4.18
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile (CID 168541977) is 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile is CN(C)c1ncc(C(F)(F)F)cc1-c1cccc(NC=C(C#N)C#N)c1.
What is the InChIKey of 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile?
The InChIKey is QEPOUBPCCPZUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5/c1-26(2)17-16(7-14(11-25-17)18(19,20)21)13-4-3-5-15(6-13)24-10-12(8-22)9-23/h3-7,10-11,24H,1-2H3.
What are the key properties of 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile?
2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile has a molecular weight of 357.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168541977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).