2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline

C12H7F4NS — CID 115507603

IUPAC2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline
SMILESNc1c(F)cc(F)cc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C12H7F4NS/c13-6-3-10(16)12(17)11(4-6)18-7-1-2-8(14)9(15)5-7/h1-5H,17H2
InChIKeyDPPMEDMTPFTSHA-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.98
Rot. Bonds2

About 2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline

2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline (PubChem CID 115507603) has the molecular formula C12H7F4NS and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline
PubChem CID115507603
Molecular FormulaC12H7F4NS
Molecular Weight273.25 g/mol
Exact Mass273.02
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline
SMILESNc1c(F)cc(F)cc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C12H7F4NS/c13-6-3-10(16)12(17)11(4-6)18-7-1-2-8(14)9(15)5-7/h1-5H,17H2
InChIKeyDPPMEDMTPFTSHA-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline (CID 115507603) is 2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline is Nc1c(F)cc(F)cc1Sc1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline?
The InChIKey is DPPMEDMTPFTSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NS/c13-6-3-10(16)12(17)11(4-6)18-7-1-2-8(14)9(15)5-7/h1-5H,17H2.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline?
2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline has a molecular weight of 273.25 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline is sourced from PubChem (CID 115507603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).