2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline

C14H13F2NS — CID 79142132

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)c(SCc2cccc(F)c2F)c1
InChIInChI=1S/C14H13F2NS/c1-9-5-6-12(17)13(7-9)18-8-10-3-2-4-11(15)14(10)16/h2-7H,8,17H2,1H3
InChIKeyZZIPIIFYGWWGJQ-UHFFFAOYSA-N
MW265.33 g/mol
LogP4.15
Rot. Bonds3

About 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline

2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline (PubChem CID 79142132) has the molecular formula C14H13F2NS and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
PubChem CID79142132
Molecular FormulaC14H13F2NS
Molecular Weight265.33 g/mol
Exact Mass265.07
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)c(SCc2cccc(F)c2F)c1
InChIInChI=1S/C14H13F2NS/c1-9-5-6-12(17)13(7-9)18-8-10-3-2-4-11(15)14(10)16/h2-7H,8,17H2,1H3
InChIKeyZZIPIIFYGWWGJQ-UHFFFAOYSA-N
XLogP4.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide
CID 79142380
4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 79142140
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79142990
1-[(2,3-difluorophenyl)methylsulfanyl]-2,4-difluorobenzene
CID 52520219
2-(2,2-difluoroethylsulfanyl)-4-methylaniline
CID 79142218
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915
3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118300
4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
CID 79583400

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline (CID 79142132) is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline is Cc1ccc(N)c(SCc2cccc(F)c2F)c1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline?
The InChIKey is ZZIPIIFYGWWGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NS/c1-9-5-6-12(17)13(7-9)18-8-10-3-2-4-11(15)14(10)16/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline?
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline has a molecular weight of 265.33 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79142132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).