4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline

C16H13ClFN — CID 91938021

IUPAC4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H13ClFN/c1-19(2)13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-7,9-10H,1-2H3
InChIKeyCERJXOSVYIDGRA-UHFFFAOYSA-N
MW273.74 g/mol
LogP3.94
Rot. Bonds1

About 4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline

4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline (PubChem CID 91938021) has the molecular formula C16H13ClFN and a molecular weight of 273.74 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline
PubChem CID91938021
Molecular FormulaC16H13ClFN
Molecular Weight273.74 g/mol
Exact Mass273.07
IUPAC Name4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H13ClFN/c1-19(2)13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-7,9-10H,1-2H3
InChIKeyCERJXOSVYIDGRA-UHFFFAOYSA-N
XLogP3.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline (CID 91938021) is 4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline is CN(C)c1ccc(C#Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of 4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline?
The InChIKey is CERJXOSVYIDGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN/c1-19(2)13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-7,9-10H,1-2H3.
What are the key properties of 4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline?
4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline has a molecular weight of 273.74 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-6-fluorophenyl)ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 91938021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).