4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile

C10H5F3N2 — CID 170475191

IUPAC4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile
SMILESN#CCC#Cc1cnccc1C(F)(F)F
InChIInChI=1S/C10H5F3N2/c11-10(12,13)9-4-6-15-7-8(9)3-1-2-5-14/h4,6-7H,2H2
InChIKeyICBPTNWRVFQADD-UHFFFAOYSA-N
MW210.16 g/mol
LogP2.37
Rot. Bonds

About 4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile

4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile (PubChem CID 170475191) has the molecular formula C10H5F3N2 and a molecular weight of 210.16 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile
PubChem CID170475191
Molecular FormulaC10H5F3N2
Molecular Weight210.16 g/mol
Exact Mass210.04
IUPAC Name4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile
SMILESN#CCC#Cc1cnccc1C(F)(F)F
InChIInChI=1S/C10H5F3N2/c11-10(12,13)9-4-6-15-7-8(9)3-1-2-5-14/h4,6-7H,2H2
InChIKeyICBPTNWRVFQADD-UHFFFAOYSA-N
XLogP2.37
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile?
The IUPAC name of 4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile (CID 170475191) is 4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile.
What is the SMILES notation for 4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile?
The canonical SMILES for 4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile is N#CCC#Cc1cnccc1C(F)(F)F.
What is the InChIKey of 4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile?
The InChIKey is ICBPTNWRVFQADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2/c11-10(12,13)9-4-6-15-7-8(9)3-1-2-5-14/h4,6-7H,2H2.
What are the key properties of 4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile?
4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile has a molecular weight of 210.16 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)-3-pyridinyl]but-3-ynenitrile is sourced from PubChem (CID 170475191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).