1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene

C15H10ClF — CID 146002871

IUPAC1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C15H10ClF/c1-11-2-4-12(5-3-11)6-7-13-8-9-14(16)15(17)10-13/h2-5,8-10H,1H3
InChIKeyVCVKPXNPGLLIJH-UHFFFAOYSA-N
MW244.70 g/mol
LogP4.19
Rot. Bonds

About 1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene

1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 146002871) has the molecular formula C15H10ClF and a molecular weight of 244.70 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID146002871
Molecular FormulaC15H10ClF
Molecular Weight244.70 g/mol
Exact Mass244.05
IUPAC Name1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C15H10ClF/c1-11-2-4-12(5-3-11)6-7-13-8-9-14(16)15(17)10-13/h2-5,8-10H,1H3
InChIKeyVCVKPXNPGLLIJH-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorobenzene
CID 67858430
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
1-chloro-3-fluoro-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146002851
3-(4-chloro-3-fluorophenyl)-N,N-dimethylprop-2-yn-1-amine
CID 130055918
1-chloro-2-fluoro-4-methylbenzene;propane
CID 154658085
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
CID 20683303
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
3-(4-chloro-3-fluorophenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146002877
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine
CID 135359313

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene (CID 146002871) is 1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene is Cc1ccc(C#Cc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is VCVKPXNPGLLIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF/c1-11-2-4-12(5-3-11)6-7-13-8-9-14(16)15(17)10-13/h2-5,8-10H,1H3.
What are the key properties of 1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene?
1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 244.70 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 146002871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).