4-[2-(2,6-difluorophenyl)ethynyl]aniline

C14H9F2N — CID 118387955

IUPAC4-[2-(2,6-difluorophenyl)ethynyl]aniline
SMILESNc1ccc(C#Cc2c(F)cccc2F)cc1
InChIInChI=1S/C14H9F2N/c15-13-2-1-3-14(16)12(13)9-6-10-4-7-11(17)8-5-10/h1-5,7-8H,17H2
InChIKeyFGHLYGBYLSDBOL-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.95
Rot. Bonds

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

4-[2-(2,6-difluorophenyl)ethynyl]aniline (PubChem CID 118387955) has the molecular formula C14H9F2N and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-[2-(2,6-difluorophenyl)ethynyl]aniline.

Molecular Properties

Compound Name4-[2-(2,6-difluorophenyl)ethynyl]aniline
PubChem CID118387955
Molecular FormulaC14H9F2N
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name4-[2-(2,6-difluorophenyl)ethynyl]aniline
SMILESNc1ccc(C#Cc2c(F)cccc2F)cc1
InChIInChI=1S/C14H9F2N/c15-13-2-1-3-14(16)12(13)9-6-10-4-7-11(17)8-5-10/h1-5,7-8H,17H2
InChIKeyFGHLYGBYLSDBOL-UHFFFAOYSA-N
XLogP2.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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]aniline?
The IUPAC name of 4-[2-(2,6-difluorophenyl)ethynyl]aniline (CID 118387955) is 4-[2-(2,6-difluorophenyl)ethynyl]aniline.
What is the SMILES notation for 4-[2-(2,6-difluorophenyl)ethynyl]aniline?
The canonical SMILES for 4-[2-(2,6-difluorophenyl)ethynyl]aniline is Nc1ccc(C#Cc2c(F)cccc2F)cc1.
What is the InChIKey of 4-[2-(2,6-difluorophenyl)ethynyl]aniline?
The InChIKey is FGHLYGBYLSDBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N/c15-13-2-1-3-14(16)12(13)9-6-10-4-7-11(17)8-5-10/h1-5,7-8H,17H2.
What are the key properties of 4-[2-(2,6-difluorophenyl)ethynyl]aniline?
4-[2-(2,6-difluorophenyl)ethynyl]aniline has a molecular weight of 229.23 g/mol, XLogP of 2.95, 0 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]aniline is sourced from PubChem (CID 118387955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).