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

C14H8BrClFN — CID 106763112

IUPAC3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline
SMILESNc1cccc(C#Cc2ccc(Br)c(Cl)c2F)c1
InChIInChI=1S/C14H8BrClFN/c15-12-7-6-10(14(17)13(12)16)5-4-9-2-1-3-11(18)8-9/h1-3,6-8H,18H2
InChIKeyGOSMMSFIQVDMGI-UHFFFAOYSA-N
MW324.58 g/mol
LogP4.22
Rot. Bonds

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

3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline (PubChem CID 106763112) has the molecular formula C14H8BrClFN and a molecular weight of 324.58 g/mol. Its IUPAC name is 3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline.

Molecular Properties

Compound Name3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline
PubChem CID106763112
Molecular FormulaC14H8BrClFN
Molecular Weight324.58 g/mol
Exact Mass322.95
IUPAC Name3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline
SMILESNc1cccc(C#Cc2ccc(Br)c(Cl)c2F)c1
InChIInChI=1S/C14H8BrClFN/c15-12-7-6-10(14(17)13(12)16)5-4-9-2-1-3-11(18)8-9/h1-3,6-8H,18H2
InChIKeyGOSMMSFIQVDMGI-UHFFFAOYSA-N
XLogP4.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline
CID 146002837
3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline
CID 114244172
2-[2-(3-aminophenyl)ethynyl]benzonitrile
CID 71528038
3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline
CID 60800655
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline
CID 143318429
2-(4-bromo-3-chloro-2-fluorophenyl)aniline
CID 106763141
4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol
CID 141482059
3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline
CID 150982968
4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine
CID 58387126
(4-bromo-3-chloro-2-fluorophenyl)-(2-fluoro-3-methylphenyl)methanamine
CID 106764463

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline?
The IUPAC name of 3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline (CID 106763112) is 3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline.
What is the SMILES notation for 3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline?
The canonical SMILES for 3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline is Nc1cccc(C#Cc2ccc(Br)c(Cl)c2F)c1.
What is the InChIKey of 3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline?
The InChIKey is GOSMMSFIQVDMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN/c15-12-7-6-10(14(17)13(12)16)5-4-9-2-1-3-11(18)8-9/h1-3,6-8H,18H2.
What are the key properties of 3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline?
3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline has a molecular weight of 324.58 g/mol, XLogP of 4.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline is sourced from PubChem (CID 106763112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).