2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline

C14H10F5NS — CID 79131222

IUPAC2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline
SMILESCc1cccc(SCc2c(F)c(F)c(F)c(F)c2F)c1N
InChIInChI=1S/C14H10F5NS/c1-6-3-2-4-8(14(6)20)21-5-7-9(15)11(17)13(19)12(18)10(7)16/h2-4H,5,20H2,1H3
InChIKeyMZQWXWMVKDMBRZ-UHFFFAOYSA-N
MW319.30 g/mol
LogP4.57
Rot. Bonds3

About 2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline

2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline (PubChem CID 79131222) has the molecular formula C14H10F5NS and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline
PubChem CID79131222
Molecular FormulaC14H10F5NS
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline
SMILESCc1cccc(SCc2c(F)c(F)c(F)c(F)c2F)c1N
InChIInChI=1S/C14H10F5NS/c1-6-3-2-4-8(14(6)20)21-5-7-9(15)11(17)13(19)12(18)10(7)16/h2-4H,5,20H2,1H3
InChIKeyMZQWXWMVKDMBRZ-UHFFFAOYSA-N
XLogP4.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline?
The IUPAC name of 2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline (CID 79131222) is 2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline is Cc1cccc(SCc2c(F)c(F)c(F)c(F)c2F)c1N.
What is the InChIKey of 2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline?
The InChIKey is MZQWXWMVKDMBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5NS/c1-6-3-2-4-8(14(6)20)21-5-7-9(15)11(17)13(19)12(18)10(7)16/h2-4H,5,20H2,1H3.
What are the key properties of 2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline?
2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline has a molecular weight of 319.30 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79131222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).