N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline

C14H12F3NS — CID 62577432

IUPACN-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline
SMILESFc1ccc(F)c(SCCNc2ccccc2F)c1
InChIInChI=1S/C14H12F3NS/c15-10-5-6-12(17)14(9-10)19-8-7-18-13-4-2-1-3-11(13)16/h1-6,9,18H,7-8H2
InChIKeyIUIBHBOGMHEQBT-UHFFFAOYSA-N
MW283.32 g/mol
LogP4.31
Rot. Bonds5

About N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline

N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline (PubChem CID 62577432) has the molecular formula C14H12F3NS and a molecular weight of 283.32 g/mol. Its IUPAC name is N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline
PubChem CID62577432
Molecular FormulaC14H12F3NS
Molecular Weight283.32 g/mol
Exact Mass283.06
IUPAC NameN-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline
SMILESFc1ccc(F)c(SCCNc2ccccc2F)c1
InChIInChI=1S/C14H12F3NS/c15-10-5-6-12(17)14(9-10)19-8-7-18-13-4-2-1-3-11(13)16/h1-6,9,18H,7-8H2
InChIKeyIUIBHBOGMHEQBT-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-methylaniline
CID 62577630
4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline
CID 63517770
N-[2-(2,5-difluorophenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 55092243
N-[2-(4-fluorophenyl)sulfanylethyl]-2-methylaniline
CID 55024156
4-(2,5-difluorophenyl)sulfanyl-N-propylbutan-2-amine
CID 64649454
4-(2,5-difluorophenyl)sulfanylbutan-1-amine
CID 43530759
2-(2,5-difluorophenyl)sulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 9483105
4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79147727
2-fluoro-N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]aniline
CID 106925735
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline
CID 79769087
2-[3-(2,5-difluorophenyl)sulfanylpropoxy]aniline
CID 43518988

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline?
The IUPAC name of N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline (CID 62577432) is N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline.
What is the SMILES notation for N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline?
The canonical SMILES for N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline is Fc1ccc(F)c(SCCNc2ccccc2F)c1.
What is the InChIKey of N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline?
The InChIKey is IUIBHBOGMHEQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NS/c15-10-5-6-12(17)14(9-10)19-8-7-18-13-4-2-1-3-11(13)16/h1-6,9,18H,7-8H2.
What are the key properties of N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline?
N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline has a molecular weight of 283.32 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline is sourced from PubChem (CID 62577432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).