4-(2,4,5-trifluorophenyl)but-3-enenitrile

C10H6F3N — CID 170799476

IUPAC4-(2,4,5-trifluorophenyl)but-3-enenitrile
SMILESN#CCC=Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H6F3N/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3,5-6H,2H2
InChIKeyOHFYBOFGDJZEGX-UHFFFAOYSA-N
MW197.16 g/mol
LogP3.03
Rot. Bonds2

About 4-(2,4,5-trifluorophenyl)but-3-enenitrile

4-(2,4,5-trifluorophenyl)but-3-enenitrile (PubChem CID 170799476) has the molecular formula C10H6F3N and a molecular weight of 197.16 g/mol. Its IUPAC name is 4-(2,4,5-trifluorophenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2,4,5-trifluorophenyl)but-3-enenitrile
PubChem CID170799476
Molecular FormulaC10H6F3N
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name4-(2,4,5-trifluorophenyl)but-3-enenitrile
SMILESN#CCC=Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H6F3N/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3,5-6H,2H2
InChIKeyOHFYBOFGDJZEGX-UHFFFAOYSA-N
XLogP3.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trifluorophenyl)but-3-enenitrile?
The IUPAC name of 4-(2,4,5-trifluorophenyl)but-3-enenitrile (CID 170799476) is 4-(2,4,5-trifluorophenyl)but-3-enenitrile.
What is the SMILES notation for 4-(2,4,5-trifluorophenyl)but-3-enenitrile?
The canonical SMILES for 4-(2,4,5-trifluorophenyl)but-3-enenitrile is N#CCC=Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-(2,4,5-trifluorophenyl)but-3-enenitrile?
The InChIKey is OHFYBOFGDJZEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3,5-6H,2H2.
What are the key properties of 4-(2,4,5-trifluorophenyl)but-3-enenitrile?
4-(2,4,5-trifluorophenyl)but-3-enenitrile has a molecular weight of 197.16 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trifluorophenyl)but-3-enenitrile is sourced from PubChem (CID 170799476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).