2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

C20H14F3N5 — CID 168607940

IUPAC2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC(Nc1ccc(C(F)(F)F)cc1NC(C#N)=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C20H14F3N5/c1-13(14-5-3-2-4-6-14)27-17-8-7-16(20(21,22)23)9-18(17)28-19(12-26)15(10-24)11-25/h2-9,13,27-28H,1H3
InChIKeyHJAYAAUKIIASRI-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.12
Rot. Bonds5

About 2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607940) has the molecular formula C20H14F3N5 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607940
Molecular FormulaC20H14F3N5
Molecular Weight381.36 g/mol
Exact Mass381.12
IUPAC Name2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC(Nc1ccc(C(F)(F)F)cc1NC(C#N)=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C20H14F3N5/c1-13(14-5-3-2-4-6-14)27-17-8-7-16(20(21,22)23)9-18(17)28-19(12-26)15(10-24)11-25/h2-9,13,27-28H,1H3
InChIKeyHJAYAAUKIIASRI-UHFFFAOYSA-N
XLogP5.12
TPSA95.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168609850
N-[1-(3-fluorophenyl)ethyl]-2-methyl-5-(trifluoromethyl)aniline
CID 66479729
2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607453
3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 19438935
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168547494
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168607076
5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 133320611
4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 79758863
2-fluoro-4-methyl-N-(1-phenylethyl)aniline
CID 43088352

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607940) is 2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is CC(Nc1ccc(C(F)(F)F)cc1NC(C#N)=C(C#N)C#N)c1ccccc1.
What is the InChIKey of 2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is HJAYAAUKIIASRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5/c1-13(14-5-3-2-4-6-14)27-17-8-7-16(20(21,22)23)9-18(17)28-19(12-26)15(10-24)11-25/h2-9,13,27-28H,1H3.
What are the key properties of 2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 381.36 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).