3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile

C8H4ClFN2 — CID 169484375

IUPAC3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile
SMILESN#CC=Cc1ccnc(Cl)c1F
InChIInChI=1S/C8H4ClFN2/c9-8-7(10)6(2-1-4-11)3-5-12-8/h1-3,5H
InChIKeyUKKVOGAPFIHCFX-UHFFFAOYSA-N
MW182.59 g/mol
LogP2.41
Rot. Bonds1

About 3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile

3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile (PubChem CID 169484375) has the molecular formula C8H4ClFN2 and a molecular weight of 182.59 g/mol. Its IUPAC name is 3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile
PubChem CID169484375
Molecular FormulaC8H4ClFN2
Molecular Weight182.59 g/mol
Exact Mass182.00
IUPAC Name3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile
SMILESN#CC=Cc1ccnc(Cl)c1F
InChIInChI=1S/C8H4ClFN2/c9-8-7(10)6(2-1-4-11)3-5-12-8/h1-3,5H
InChIKeyUKKVOGAPFIHCFX-UHFFFAOYSA-N
XLogP2.41
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.59
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-3-methylphenyl)prop-2-enenitrile
CID 169483088
3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile
CID 169483279
ethyl 4-(2-chloro-3-fluoro-4-pyridinyl)but-3-enoate
CID 170797201
(Z)-3-(2-chlorophenyl)prop-2-enenitrile
CID 11205957
(E)-3-(2-fluorophenyl)prop-2-enenitrile
CID 11062531
3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile
CID 169484431
3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
CID 169483772
3-(3-methyl-4-pyridinyl)prop-2-enenitrile
CID 169483055
(E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron
CID 174388548
tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate
CID 169468572
3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile
CID 169483640
3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile
CID 169483703

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile?
The IUPAC name of 3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile (CID 169484375) is 3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile?
The canonical SMILES for 3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile is N#CC=Cc1ccnc(Cl)c1F.
What is the InChIKey of 3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile?
The InChIKey is UKKVOGAPFIHCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFN2/c9-8-7(10)6(2-1-4-11)3-5-12-8/h1-3,5H.
What are the key properties of 3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile?
3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile has a molecular weight of 182.59 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 169484375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).