3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline

C14H8F3N — CID 60800655

IUPAC3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline
SMILESNc1cccc(C#Cc2c(F)cc(F)cc2F)c1
InChIInChI=1S/C14H8F3N/c15-10-7-13(16)12(14(17)8-10)5-4-9-2-1-3-11(18)6-9/h1-3,6-8H,18H2
InChIKeyGASWYFKWJHGCNS-UHFFFAOYSA-N
MW247.22 g/mol
LogP3.09
Rot. Bonds

About 3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline

3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline (PubChem CID 60800655) has the molecular formula C14H8F3N and a molecular weight of 247.22 g/mol. Its IUPAC name is 3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline.

Molecular Properties

Compound Name3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline
PubChem CID60800655
Molecular FormulaC14H8F3N
Molecular Weight247.22 g/mol
Exact Mass247.06
IUPAC Name3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline
SMILESNc1cccc(C#Cc2c(F)cc(F)cc2F)c1
InChIInChI=1S/C14H8F3N/c15-10-7-13(16)12(14(17)8-10)5-4-9-2-1-3-11(18)6-9/h1-3,6-8H,18H2
InChIKeyGASWYFKWJHGCNS-UHFFFAOYSA-N
XLogP3.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 53.09
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'}

Analyze 3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline
CID 143318429
3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline
CID 146002837
1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene
CID 126725710
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
2-[2-(3-aminophenyl)ethynyl]benzonitrile
CID 71528038
3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline
CID 150982968
4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol
CID 141482059
3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline
CID 106763112
3-[2-(4-propoxyphenyl)ethynyl]aniline
CID 62802758
3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909
3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline
CID 114244172

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline?
The IUPAC name of 3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline (CID 60800655) is 3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline.
What is the SMILES notation for 3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline?
The canonical SMILES for 3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline is Nc1cccc(C#Cc2c(F)cc(F)cc2F)c1.
What is the InChIKey of 3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline?
The InChIKey is GASWYFKWJHGCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N/c15-10-7-13(16)12(14(17)8-10)5-4-9-2-1-3-11(18)6-9/h1-3,6-8H,18H2.
What are the key properties of 3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline?
3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline has a molecular weight of 247.22 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline is sourced from PubChem (CID 60800655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).