4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile

C18H14FNO — CID 20603172

IUPAC4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile
SMILESCCOCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C18H14FNO/c1-2-21-13-16-7-4-14(5-8-16)3-6-15-9-10-17(12-20)18(19)11-15/h4-5,7-11H,2,13H2,1H3
InChIKeyTZTTYMLGFNZNHB-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.63
Rot. Bonds3

About 4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile

4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile (PubChem CID 20603172) has the molecular formula C18H14FNO and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile
PubChem CID20603172
Molecular FormulaC18H14FNO
Molecular Weight279.31 g/mol
Exact Mass279.11
IUPAC Name4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile
SMILESCCOCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C18H14FNO/c1-2-21-13-16-7-4-14(5-8-16)3-6-15-9-10-17(12-20)18(19)11-15/h4-5,7-11H,2,13H2,1H3
InChIKeyTZTTYMLGFNZNHB-UHFFFAOYSA-N
XLogP3.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile 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

4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139730199
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile
CID 22922892
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile (CID 20603172) is 4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile is CCOCc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile?
The InChIKey is TZTTYMLGFNZNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO/c1-2-21-13-16-7-4-14(5-8-16)3-6-15-9-10-17(12-20)18(19)11-15/h4-5,7-11H,2,13H2,1H3.
What are the key properties of 4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile?
4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile has a molecular weight of 279.31 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile is sourced from PubChem (CID 20603172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).