3,4-difluoro-N-methylsulfanylaniline

C7H7F2NS — CID 123971541

IUPAC3,4-difluoro-N-methylsulfanylaniline
SMILESCSNc1ccc(F)c(F)c1
InChIInChI=1S/C7H7F2NS/c1-11-10-5-2-3-6(8)7(9)4-5/h2-4,10H,1H3
InChIKeyOCLFGGRXKNZNNZ-UHFFFAOYSA-N
MW175.20 g/mol
LogP2.65
Rot. Bonds2

About 3,4-difluoro-N-methylsulfanylaniline

3,4-difluoro-N-methylsulfanylaniline (PubChem CID 123971541) has the molecular formula C7H7F2NS and a molecular weight of 175.20 g/mol. Its IUPAC name is 3,4-difluoro-N-methylsulfanylaniline.

Molecular Properties

Compound Name3,4-difluoro-N-methylsulfanylaniline
PubChem CID123971541
Molecular FormulaC7H7F2NS
Molecular Weight175.20 g/mol
Exact Mass175.03
IUPAC Name3,4-difluoro-N-methylsulfanylaniline
SMILESCSNc1ccc(F)c(F)c1
InChIInChI=1S/C7H7F2NS/c1-11-10-5-2-3-6(8)7(9)4-5/h2-4,10H,1H3
InChIKeyOCLFGGRXKNZNNZ-UHFFFAOYSA-N
XLogP2.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-N-methylaniline;ethane
CID 143398651
3,4-difluoro-N-methylaniline;methanimine
CID 144600669
3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 29267990
N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186
(3,4-difluoroanilino)methanethiol
CID 115227598
N-(3,5-difluorophenyl)-3,4-difluoroaniline
CID 82536889
3,4-difluoro-N-(2-methoxyethyl)aniline
CID 28579883
3,4-difluoro-N-(3-methylcyclobutyl)aniline
CID 104860122
N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine
CID 107444543
N,N'-bis(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970184
2-(3,4-difluoroanilino)propan-1-ol
CID 130502592
N-(3,4-difluorophenyl)propanamide
CID 4285365

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-methylsulfanylaniline?
The IUPAC name of 3,4-difluoro-N-methylsulfanylaniline (CID 123971541) is 3,4-difluoro-N-methylsulfanylaniline.
What is the SMILES notation for 3,4-difluoro-N-methylsulfanylaniline?
The canonical SMILES for 3,4-difluoro-N-methylsulfanylaniline is CSNc1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-methylsulfanylaniline?
The InChIKey is OCLFGGRXKNZNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NS/c1-11-10-5-2-3-6(8)7(9)4-5/h2-4,10H,1H3.
What are the key properties of 3,4-difluoro-N-methylsulfanylaniline?
3,4-difluoro-N-methylsulfanylaniline has a molecular weight of 175.20 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-methylsulfanylaniline is sourced from PubChem (CID 123971541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).