2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile

C19H13F3N6 — CID 168608075

IUPAC2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile
SMILESCN(C)c1cc(C(F)(F)F)cc(-c2ccc(NC(C#N)=C(C#N)C#N)cc2)n1
InChIInChI=1S/C19H13F3N6/c1-28(2)18-8-14(19(20,21)22)7-16(27-18)12-3-5-15(6-4-12)26-17(11-25)13(9-23)10-24/h3-8,26H,1-2H3
InChIKeyLNRKEUNOQWCOEZ-UHFFFAOYSA-N
MW382.35 g/mol
LogP4.07
Rot. Bonds4

About 2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile

2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608075) has the molecular formula C19H13F3N6 and a molecular weight of 382.35 g/mol. Its IUPAC name is 2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608075
Molecular FormulaC19H13F3N6
Molecular Weight382.35 g/mol
Exact Mass382.12
IUPAC Name2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile
SMILESCN(C)c1cc(C(F)(F)F)cc(-c2ccc(NC(C#N)=C(C#N)C#N)cc2)n1
InChIInChI=1S/C19H13F3N6/c1-28(2)18-8-14(19(20,21)22)7-16(27-18)12-3-5-15(6-4-12)26-17(11-25)13(9-23)10-24/h3-8,26H,1-2H3
InChIKeyLNRKEUNOQWCOEZ-UHFFFAOYSA-N
XLogP4.07
TPSA99.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71628222
N-(4-chlorophenyl)-3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71628225
2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide
CID 91654843
2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile
CID 168608371
2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609701
5-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]furan-2-carbaldehyde
CID 169333544
(4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate
CID 71628229
ethyl (2R)-2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate
CID 97136488
(NZ)-N-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydroxylamine
CID 97136470
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420
2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate
CID 91654845

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile (CID 168608075) is 2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile is CN(C)c1cc(C(F)(F)F)cc(-c2ccc(NC(C#N)=C(C#N)C#N)cc2)n1.
What is the InChIKey of 2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is LNRKEUNOQWCOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6/c1-28(2)18-8-14(19(20,21)22)7-16(27-18)12-3-5-15(6-4-12)26-17(11-25)13(9-23)10-24/h3-8,26H,1-2H3.
What are the key properties of 2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile?
2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 382.35 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).