2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline

C14H13F2NS2 — CID 79141658

IUPAC2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
SMILESNc1ccc(SCCSc2ccc(F)cc2)cc1F
InChIInChI=1S/C14H13F2NS2/c15-10-1-3-11(4-2-10)18-7-8-19-12-5-6-14(17)13(16)9-12/h1-6,9H,7-8,17H2
InChIKeyBZPRVTTWWCQBTB-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.43
Rot. Bonds5

About 2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline

2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline (PubChem CID 79141658) has the molecular formula C14H13F2NS2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
PubChem CID79141658
Molecular FormulaC14H13F2NS2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
SMILESNc1ccc(SCCSc2ccc(F)cc2)cc1F
InChIInChI=1S/C14H13F2NS2/c15-10-1-3-11(4-2-10)18-7-8-19-12-5-6-14(17)13(16)9-12/h1-6,9H,7-8,17H2
InChIKeyBZPRVTTWWCQBTB-UHFFFAOYSA-N
XLogP4.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline
CID 79140918
4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline
CID 107392103
2-fluoro-4-(2-methylpropylsulfanyl)aniline
CID 79140638
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
4-(2-aminopropylsulfanyl)-2-fluoroaniline
CID 102689536
4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline
CID 79141281
4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline
CID 79141484
4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline
CID 82918266
4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79141816
2,4-difluoroaniline;methane
CID 155026278
2,4-difluoroaniline;hydrofluoride
CID 170944018
2-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
CID 79140828

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline?
The IUPAC name of 2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline (CID 79141658) is 2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline is Nc1ccc(SCCSc2ccc(F)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline?
The InChIKey is BZPRVTTWWCQBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NS2/c15-10-1-3-11(4-2-10)18-7-8-19-12-5-6-14(17)13(16)9-12/h1-6,9H,7-8,17H2.
What are the key properties of 2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline?
2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline has a molecular weight of 297.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline is sourced from PubChem (CID 79141658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).