3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline

C16H10FN — CID 143318429

IUPAC3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline
SMILESC#Cc1cc(F)cc(C#Cc2cccc(N)c2)c1
InChIInChI=1S/C16H10FN/c1-2-12-8-14(10-15(17)9-12)7-6-13-4-3-5-16(18)11-13/h1,3-5,8-11H,18H2
InChIKeySVLQMJIXPLKETO-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.79
Rot. Bonds

About 3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline

3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline (PubChem CID 143318429) has the molecular formula C16H10FN and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline.

Molecular Properties

Compound Name3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline
PubChem CID143318429
Molecular FormulaC16H10FN
Molecular Weight235.26 g/mol
Exact Mass235.08
IUPAC Name3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline
SMILESC#Cc1cc(F)cc(C#Cc2cccc(N)c2)c1
InChIInChI=1S/C16H10FN/c1-2-12-8-14(10-15(17)9-12)7-6-13-4-3-5-16(18)11-13/h1,3-5,8-11H,18H2
InChIKeySVLQMJIXPLKETO-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.79
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

1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene
CID 143318422
3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909
3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline
CID 60800655
2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile
CID 58001872
3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline
CID 146002837
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
1-ethynyl-3,5-difluorobenzene;hydrobromide
CID 175321669
3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline
CID 150982968
4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol
CID 141482059
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
3,5-bis[2-(3-ethynylphenyl)ethynyl]pyridine
CID 15911031
3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile
CID 11960675

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline?
The IUPAC name of 3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline (CID 143318429) is 3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline.
What is the SMILES notation for 3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline?
The canonical SMILES for 3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline is C#Cc1cc(F)cc(C#Cc2cccc(N)c2)c1.
What is the InChIKey of 3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline?
The InChIKey is SVLQMJIXPLKETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN/c1-2-12-8-14(10-15(17)9-12)7-6-13-4-3-5-16(18)11-13/h1,3-5,8-11H,18H2.
What are the key properties of 3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline?
3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline has a molecular weight of 235.26 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline is sourced from PubChem (CID 143318429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).