3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile

C9H3F4N — CID 169483649

IUPAC3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile
SMILESN#CC=Cc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H3F4N/c10-6-4-7(11)9(13)5(8(6)12)2-1-3-14/h1-2,4H
InChIKeyUZFBWZJCHBZLBH-UHFFFAOYSA-N
MW201.12 g/mol
LogP2.78
Rot. Bonds1

About 3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile

3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile (PubChem CID 169483649) has the molecular formula C9H3F4N and a molecular weight of 201.12 g/mol. Its IUPAC name is 3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile
PubChem CID169483649
Molecular FormulaC9H3F4N
Molecular Weight201.12 g/mol
Exact Mass201.02
IUPAC Name3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile
SMILESN#CC=Cc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H3F4N/c10-6-4-7(11)9(13)5(8(6)12)2-1-3-14/h1-2,4H
InChIKeyUZFBWZJCHBZLBH-UHFFFAOYSA-N
XLogP2.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.12
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile (CID 169483649) is 3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile is N#CC=Cc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile?
The InChIKey is UZFBWZJCHBZLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F4N/c10-6-4-7(11)9(13)5(8(6)12)2-1-3-14/h1-2,4H.
What are the key properties of 3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile?
3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile has a molecular weight of 201.12 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 169483649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).