4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline

C15H11F2N — CID 118387994

IUPAC4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline
SMILESCNc1ccc(C#Cc2c(F)cccc2F)cc1
InChIInChI=1S/C15H11F2N/c1-18-12-8-5-11(6-9-12)7-10-13-14(16)3-2-4-15(13)17/h2-6,8-9,18H,1H3
InChIKeyDSYUMSCJGRJCQG-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.41
Rot. Bonds1

About 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline

4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline (PubChem CID 118387994) has the molecular formula C15H11F2N and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline.

Molecular Properties

Compound Name4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline
PubChem CID118387994
Molecular FormulaC15H11F2N
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline
SMILESCNc1ccc(C#Cc2c(F)cccc2F)cc1
InChIInChI=1S/C15H11F2N/c1-18-12-8-5-11(6-9-12)7-10-13-14(16)3-2-4-15(13)17/h2-6,8-9,18H,1H3
InChIKeyDSYUMSCJGRJCQG-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-(2,6-difluorophenyl)ethynyl]-N-methylaniline?
The IUPAC name of 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline (CID 118387994) is 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline.
What is the SMILES notation for 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline?
The canonical SMILES for 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline is CNc1ccc(C#Cc2c(F)cccc2F)cc1.
What is the InChIKey of 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline?
The InChIKey is DSYUMSCJGRJCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N/c1-18-12-8-5-11(6-9-12)7-10-13-14(16)3-2-4-15(13)17/h2-6,8-9,18H,1H3.
What are the key properties of 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline?
4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline has a molecular weight of 243.26 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylaniline is sourced from PubChem (CID 118387994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).