5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile

C22H13F4N — CID 139817698

IUPAC5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
SMILESCCCc1cc(F)c(C#Cc2cccc3c(F)c(C#N)c(F)cc23)c(F)c1
InChIInChI=1S/C22H13F4N/c1-2-4-13-9-19(23)16(20(24)10-13)8-7-14-5-3-6-15-17(14)11-21(25)18(12-27)22(15)26/h3,5-6,9-11H,2,4H2,1H3
InChIKeyAJQWZSKYMXNJMJ-UHFFFAOYSA-N
MW367.35 g/mol
LogP5.62
Rot. Bonds2

About 5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile

5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile (PubChem CID 139817698) has the molecular formula C22H13F4N and a molecular weight of 367.35 g/mol. Its IUPAC name is 5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
PubChem CID139817698
Molecular FormulaC22H13F4N
Molecular Weight367.35 g/mol
Exact Mass367.10
IUPAC Name5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
SMILESCCCc1cc(F)c(C#Cc2cccc3c(F)c(C#N)c(F)cc23)c(F)c1
InChIInChI=1S/C22H13F4N/c1-2-4-13-9-19(23)16(20(24)10-13)8-7-14-5-3-6-15-17(14)11-21(25)18(12-27)22(15)26/h3,5-6,9-11H,2,4H2,1H3
InChIKeyAJQWZSKYMXNJMJ-UHFFFAOYSA-N
XLogP5.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.35
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817622
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
CID 139817624
5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene
CID 175574830
2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile
CID 67586556
5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
CID 139817669
2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757252
2-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene
CID 139757212
2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757169
2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene
CID 139757194
1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112430
6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859605
4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile
CID 139871184

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile?
The IUPAC name of 5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile (CID 139817698) is 5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile.
What is the SMILES notation for 5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile?
The canonical SMILES for 5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile is CCCc1cc(F)c(C#Cc2cccc3c(F)c(C#N)c(F)cc23)c(F)c1.
What is the InChIKey of 5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile?
The InChIKey is AJQWZSKYMXNJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N/c1-2-4-13-9-19(23)16(20(24)10-13)8-7-14-5-3-6-15-17(14)11-21(25)18(12-27)22(15)26/h3,5-6,9-11H,2,4H2,1H3.
What are the key properties of 5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile?
5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile has a molecular weight of 367.35 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile is sourced from PubChem (CID 139817698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).