3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline

C14H9ClFN — CID 146002837

IUPAC3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline
SMILESNc1cccc(C#Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H9ClFN/c15-13-9-11(6-7-14(13)16)5-4-10-2-1-3-12(17)8-10/h1-3,6-9H,17H2
InChIKeySUSKWMYVKFLNHI-UHFFFAOYSA-N
MW245.68 g/mol
LogP3.46
Rot. Bonds

About 3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline

3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline (PubChem CID 146002837) has the molecular formula C14H9ClFN and a molecular weight of 245.68 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline
PubChem CID146002837
Molecular FormulaC14H9ClFN
Molecular Weight245.68 g/mol
Exact Mass245.04
IUPAC Name3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline
SMILESNc1cccc(C#Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H9ClFN/c15-13-9-11(6-7-14(13)16)5-4-10-2-1-3-12(17)8-10/h1-3,6-9H,17H2
InChIKeySUSKWMYVKFLNHI-UHFFFAOYSA-N
XLogP3.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 53.46
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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Related Compounds

3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline
CID 60800655
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline
CID 106763112
3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline
CID 143318429
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
4-[2-(4-chlorophenyl)ethynyl]aniline
CID 10609365
3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline
CID 150982968
2-[2-(3-aminophenyl)ethynyl]benzonitrile
CID 71528038
4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol
CID 141482059
2-fluoro-4-(2-phenylethynyl)aniline
CID 68753540
3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine
CID 67047963
4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol
CID 146002834

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline?
The IUPAC name of 3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline (CID 146002837) is 3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline.
What is the SMILES notation for 3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline?
The canonical SMILES for 3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline is Nc1cccc(C#Cc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline?
The InChIKey is SUSKWMYVKFLNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN/c15-13-9-11(6-7-14(13)16)5-4-10-2-1-3-12(17)8-10/h1-3,6-9H,17H2.
What are the key properties of 3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline?
3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline has a molecular weight of 245.68 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline is sourced from PubChem (CID 146002837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).