3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile

C16H10FN — CID 11960675

IUPAC3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile
SMILESCc1cccc(C#Cc2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C16H10FN/c1-12-3-2-4-13(7-12)5-6-14-8-15(11-18)10-16(17)9-14/h2-4,7-10H,1H3
InChIKeyCOPYBDULEFIWOI-UHFFFAOYSA-N
MW235.26 g/mol
LogP3.41
Rot. Bonds

About 3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile

3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile (PubChem CID 11960675) has the molecular formula C16H10FN and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile
PubChem CID11960675
Molecular FormulaC16H10FN
Molecular Weight235.26 g/mol
Exact Mass235.08
IUPAC Name3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile
SMILESCc1cccc(C#Cc2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C16H10FN/c1-12-3-2-4-13(7-12)5-6-14-8-15(11-18)10-16(17)9-14/h2-4,7-10H,1H3
InChIKeyCOPYBDULEFIWOI-UHFFFAOYSA-N
XLogP3.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile
CID 157314011
ethane;3-fluorobenzonitrile
CID 143604554
3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride
CID 69220973
3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine
CID 11960784
3-fluorobenzonitrile;hydrochloride
CID 140590350
1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
2-(3-methylphenyl)ethynamine
CID 139714953
6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one
CID 158647887
sodium;1-fluoro-3-methylbenzene;hydride
CID 174603883
3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile (CID 11960675) is 3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile is Cc1cccc(C#Cc2cc(F)cc(C#N)c2)c1.
What is the InChIKey of 3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile?
The InChIKey is COPYBDULEFIWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN/c1-12-3-2-4-13(7-12)5-6-14-8-15(11-18)10-16(17)9-14/h2-4,7-10H,1H3.
What are the key properties of 3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile?
3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile has a molecular weight of 235.26 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile is sourced from PubChem (CID 11960675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).