2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline

C20H13F2N — CID 166996424

IUPAC2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline
SMILESNc1ccc(C#Cc2ccc(-c3ccccc3)cc2F)cc1F
InChIInChI=1S/C20H13F2N/c21-18-13-17(15-4-2-1-3-5-15)10-9-16(18)8-6-14-7-11-20(23)19(22)12-14/h1-5,7,9-13H,23H2
InChIKeyBGSDOULLSNHBIH-UHFFFAOYSA-N
MW305.33 g/mol
LogP4.61
Rot. Bonds1

About 2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline

2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline (PubChem CID 166996424) has the molecular formula C20H13F2N and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline
PubChem CID166996424
Molecular FormulaC20H13F2N
Molecular Weight305.33 g/mol
Exact Mass305.10
IUPAC Name2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline
SMILESNc1ccc(C#Cc2ccc(-c3ccccc3)cc2F)cc1F
InChIInChI=1S/C20H13F2N/c21-18-13-17(15-4-2-1-3-5-15)10-9-16(18)8-6-14-7-11-20(23)19(22)12-14/h1-5,7,9-13H,23H2
InChIKeyBGSDOULLSNHBIH-UHFFFAOYSA-N
XLogP4.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 54.61
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 2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline?
The IUPAC name of 2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline (CID 166996424) is 2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline.
What is the SMILES notation for 2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline?
The canonical SMILES for 2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline is Nc1ccc(C#Cc2ccc(-c3ccccc3)cc2F)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline?
The InChIKey is BGSDOULLSNHBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N/c21-18-13-17(15-4-2-1-3-5-15)10-9-16(18)8-6-14-7-11-20(23)19(22)12-14/h1-5,7,9-13H,23H2.
What are the key properties of 2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline?
2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline has a molecular weight of 305.33 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]aniline is sourced from PubChem (CID 166996424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).