(Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile

C12H9F3N4 — CID 91871837

IUPAC(Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\C=C\N1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C12H9F3N4/c13-12(14,15)10-2-1-4-19(8-10)5-3-9(6-16)11(18)7-17/h1-3,5,8H,4,18H2/b5-3+,11-9-
InChIKeyKPZPULCHGKLPNI-ALCPLMOZSA-N
MW266.23 g/mol
LogP2.08
Rot. Bonds2

About (Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile

(Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile (PubChem CID 91871837) has the molecular formula C12H9F3N4 and a molecular weight of 266.23 g/mol. Its IUPAC name is (Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile
PubChem CID91871837
Molecular FormulaC12H9F3N4
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name(Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\C=C\N1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C12H9F3N4/c13-12(14,15)10-2-1-4-19(8-10)5-3-9(6-16)11(18)7-17/h1-3,5,8H,4,18H2/b5-3+,11-9-
InChIKeyKPZPULCHGKLPNI-ALCPLMOZSA-N
XLogP2.08
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methyl-5-(trifluoromethyl)pyridin-2(1H)-ylidene)malononitrile
CID 687538
(3Z)-2-amino-3-(1-methylpyridin-2(1H)-ylidene)prop-1-ene-1,1,3-tricarbonitrile
CID 44615849
(3Z)-2-amino-3-(1-ethyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile
CID 98467877
3-[1-Allylpyridin-2(1h)-ylidene]-2-aminoprop-1-ene-1,1,3-tricarbonitrile
CID 132275743
(Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile
CID 91871835
1-(2,2-Difluoroethyl)-5-methyl-2-methylidenepyridine-3-carbonitrile
CID 160288882
(3E)-2-amino-3-(1-methylpyridin-2-ylidene)prop-1-ene-1,1,3-tricarbonitrile
CID 16958301
(3E)-2-amino-3-(1-ethylpyridin-2-ylidene)prop-1-ene-1,1,3-tricarbonitrile
CID 16958302
2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile
CID 57364355
2-Amino-3-(1-ethyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile
CID 71966719
2-Amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile
CID 72165890
(3Z)-2-amino-3-(1-prop-2-enyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile
CID 101886426

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile?
The IUPAC name of (Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile (CID 91871837) is (Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile?
The canonical SMILES for (Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile is N#C/C(N)=C(C#N)\C=C\N1C=C(C(F)(F)F)C=CC1.
What is the InChIKey of (Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile?
The InChIKey is KPZPULCHGKLPNI-ALCPLMOZSA-N. The full InChI is InChI=1S/C12H9F3N4/c13-12(14,15)10-2-1-4-19(8-10)5-3-9(6-16)11(18)7-17/h1-3,5,8H,4,18H2/b5-3+,11-9-.
What are the key properties of (Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile?
(Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile has a molecular weight of 266.23 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[(E)-2-[5-(trifluoromethyl)-2H-pyridin-1-yl]ethenyl]but-2-enedinitrile is sourced from PubChem (CID 91871837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).