2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline

C12H17F2NS — CID 103585178

IUPAC2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1cc(F)c(C)cc1F
InChIInChI=1S/C12H17F2NS/c1-9-7-11(14)12(8-10(9)13)15-5-3-4-6-16-2/h7-8,15H,3-6H2,1-2H3
InChIKeyRNVGOPODHLRRIL-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.83
Rot. Bonds6

About 2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline

2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103585178) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is 2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline
PubChem CID103585178
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC Name2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1cc(F)c(C)cc1F
InChIInChI=1S/C12H17F2NS/c1-9-7-11(14)12(8-10(9)13)15-5-3-4-6-16-2/h7-8,15H,3-6H2,1-2H3
InChIKeyRNVGOPODHLRRIL-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.83
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

2,5-difluoro-4-methyl-N-(4-methylpentyl)aniline
CID 103585744
2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline
CID 103088164
5-(2,5-difluoro-4-methylanilino)-N'-hydroxypentanimidamide
CID 103586293
methyl 4-(2,5-difluoro-4-methylanilino)butanoate
CID 103585526
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide
CID 103087246
N-[2-(2,5-difluoro-4-methylanilino)ethyl]acetamide
CID 107530150
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103088274
2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
CID 71188207
2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline
CID 82818042
2,5-difluoro-4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 103584823

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline (CID 103585178) is 2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline is CSCCCCNc1cc(F)c(C)cc1F.
What is the InChIKey of 2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is RNVGOPODHLRRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-9-7-11(14)12(8-10(9)13)15-5-3-4-6-16-2/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline?
2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 245.34 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103585178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).