4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile

C10H7F3N2 — CID 170800060

IUPAC4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile
SMILESN#CCC=Cc1cccnc1C(F)(F)F
InChIInChI=1S/C10H7F3N2/c11-10(12,13)9-8(4-1-2-6-14)5-3-7-15-9/h1,3-5,7H,2H2
InChIKeyODUMTYWHCJWDMC-UHFFFAOYSA-N
MW212.17 g/mol
LogP3.03
Rot. Bonds2

About 4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile

4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile (PubChem CID 170800060) has the molecular formula C10H7F3N2 and a molecular weight of 212.17 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile
PubChem CID170800060
Molecular FormulaC10H7F3N2
Molecular Weight212.17 g/mol
Exact Mass212.06
IUPAC Name4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile
SMILESN#CCC=Cc1cccnc1C(F)(F)F
InChIInChI=1S/C10H7F3N2/c11-10(12,13)9-8(4-1-2-6-14)5-3-7-15-9/h1,3-5,7H,2H2
InChIKeyODUMTYWHCJWDMC-UHFFFAOYSA-N
XLogP3.03
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile?
The IUPAC name of 4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile (CID 170800060) is 4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile.
What is the SMILES notation for 4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile?
The canonical SMILES for 4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile is N#CCC=Cc1cccnc1C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile?
The InChIKey is ODUMTYWHCJWDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2/c11-10(12,13)9-8(4-1-2-6-14)5-3-7-15-9/h1,3-5,7H,2H2.
What are the key properties of 4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile?
4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile has a molecular weight of 212.17 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile is sourced from PubChem (CID 170800060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).