3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline

C13H9F2NS — CID 178054513

IUPAC3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline
SMILESCc1ccc(C#Cc2c(F)cc(N)cc2F)s1
InChIInChI=1S/C13H9F2NS/c1-8-2-3-10(17-8)4-5-11-12(14)6-9(16)7-13(11)15/h2-3,6-7H,16H2,1H3
InChIKeyPKZQYRTYTLLAKH-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.32
Rot. Bonds

About 3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline

3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline (PubChem CID 178054513) has the molecular formula C13H9F2NS and a molecular weight of 249.28 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline
PubChem CID178054513
Molecular FormulaC13H9F2NS
Molecular Weight249.28 g/mol
Exact Mass249.04
IUPAC Name3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline
SMILESCc1ccc(C#Cc2c(F)cc(N)cc2F)s1
InChIInChI=1S/C13H9F2NS/c1-8-2-3-10(17-8)4-5-11-12(14)6-9(16)7-13(11)15/h2-3,6-7H,16H2,1H3
InChIKeyPKZQYRTYTLLAKH-UHFFFAOYSA-N
XLogP3.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[2-[6-[2-(5-methylthiophen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]thiophene
CID 58131936
2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene
CID 142413524
6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 145268315
4-methyl-1-(5-methylthiophen-2-yl)pent-1-yn-3-amine
CID 130481371
2-ethynyl-5-methylthiophene
CID 11007885
3-fluoro-4-iodo-5-methylaniline
CID 131425548
3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline
CID 60800655
2-[2-[2,6-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054447
N-(3-amino-5-fluorophenyl)-5-methylthiophene-2-carboxamide
CID 107333812
5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
CID 166512357
2-acetyl-4-amino-6-fluorobenzonitrile
CID 171011168
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858728

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline?
The IUPAC name of 3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline (CID 178054513) is 3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline?
The canonical SMILES for 3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline is Cc1ccc(C#Cc2c(F)cc(N)cc2F)s1.
What is the InChIKey of 3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline?
The InChIKey is PKZQYRTYTLLAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NS/c1-8-2-3-10(17-8)4-5-11-12(14)6-9(16)7-13(11)15/h2-3,6-7H,16H2,1H3.
What are the key properties of 3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline?
3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline has a molecular weight of 249.28 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline is sourced from PubChem (CID 178054513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).