3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide

C13H9F3N4O2 — CID 168542826

IUPAC3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide
SMILESN#CC(C#N)=CNc1cc(C(N)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C13H9F3N4O2/c14-13(15,16)7-22-11-2-1-9(12(19)21)3-10(11)20-6-8(4-17)5-18/h1-3,6,20H,7H2,(H2,19,21)
InChIKeyZZQLNBJNYJMNFH-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.07
Rot. Bonds5

About 3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide

3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 168542826) has the molecular formula C13H9F3N4O2 and a molecular weight of 310.24 g/mol. Its IUPAC name is 3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide
PubChem CID168542826
Molecular FormulaC13H9F3N4O2
Molecular Weight310.24 g/mol
Exact Mass310.07
IUPAC Name3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide
SMILESN#CC(C#N)=CNc1cc(C(N)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C13H9F3N4O2/c14-13(15,16)7-22-11-2-1-9(12(19)21)3-10(11)20-6-8(4-17)5-18/h1-3,6,20H,7H2,(H2,19,21)
InChIKeyZZQLNBJNYJMNFH-UHFFFAOYSA-N
XLogP2.07
TPSA111.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.07
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

3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
CID 168543002
3-(cyclopropylmethoxy)-4-(2,2,2-trifluoroethoxy)benzamide
CID 68981863
2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate
CID 168544992
2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
CID 168543731
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
3-[(4-chlorobenzoyl)amino]-4-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 7302997
4-phenyl-3-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 141118952
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 168543868
methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547496
5-amino-2-(2,2,2-trifluoroethoxy)benzamide
CID 61312859
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid
CID 169345441

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide (CID 168542826) is 3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide is N#CC(C#N)=CNc1cc(C(N)=O)ccc1OCC(F)(F)F.
What is the InChIKey of 3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is ZZQLNBJNYJMNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2/c14-13(15,16)7-22-11-2-1-9(12(19)21)3-10(11)20-6-8(4-17)5-18/h1-3,6,20H,7H2,(H2,19,21).
What are the key properties of 3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide?
3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 310.24 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 168542826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).