3,5-difluoro-N-(octylsulfanylmethyl)aniline

C15H23F2NS — CID 129155844

IUPAC3,5-difluoro-N-(octylsulfanylmethyl)aniline
SMILESCCCCCCCCSCNc1cc(F)cc(F)c1
InChIInChI=1S/C15H23F2NS/c1-2-3-4-5-6-7-8-19-12-18-15-10-13(16)9-14(17)11-15/h9-11,18H,2-8,12H2,1H3
InChIKeyUEOPAOAQTIBRJX-UHFFFAOYSA-N
MW287.42 g/mol
LogP5.43
Rot. Bonds10

About 3,5-difluoro-N-(octylsulfanylmethyl)aniline

3,5-difluoro-N-(octylsulfanylmethyl)aniline (PubChem CID 129155844) has the molecular formula C15H23F2NS and a molecular weight of 287.42 g/mol. Its IUPAC name is 3,5-difluoro-N-(octylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-N-(octylsulfanylmethyl)aniline
PubChem CID129155844
Molecular FormulaC15H23F2NS
Molecular Weight287.42 g/mol
Exact Mass287.15
IUPAC Name3,5-difluoro-N-(octylsulfanylmethyl)aniline
SMILESCCCCCCCCSCNc1cc(F)cc(F)c1
InChIInChI=1S/C15H23F2NS/c1-2-3-4-5-6-7-8-19-12-18-15-10-13(16)9-14(17)11-15/h9-11,18H,2-8,12H2,1H3
InChIKeyUEOPAOAQTIBRJX-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.42
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,5-difluoro-N-(octylsulfanylmethyl)aniline with MolForge

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

Launch Full Analysis

Related Compounds

N-(hexylsulfanylmethyl)-3,5-dinitroaniline
CID 129155951
2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline
CID 129162276
3-chloro-N-decyl-5-fluoroaniline
CID 107365499
1-tetracosylsulfanyloctacosane
CID 87077758
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-(octylsulfanylmethyl)aniline?
The IUPAC name of 3,5-difluoro-N-(octylsulfanylmethyl)aniline (CID 129155844) is 3,5-difluoro-N-(octylsulfanylmethyl)aniline.
What is the SMILES notation for 3,5-difluoro-N-(octylsulfanylmethyl)aniline?
The canonical SMILES for 3,5-difluoro-N-(octylsulfanylmethyl)aniline is CCCCCCCCSCNc1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-(octylsulfanylmethyl)aniline?
The InChIKey is UEOPAOAQTIBRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NS/c1-2-3-4-5-6-7-8-19-12-18-15-10-13(16)9-14(17)11-15/h9-11,18H,2-8,12H2,1H3.
What are the key properties of 3,5-difluoro-N-(octylsulfanylmethyl)aniline?
3,5-difluoro-N-(octylsulfanylmethyl)aniline has a molecular weight of 287.42 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-(octylsulfanylmethyl)aniline is sourced from PubChem (CID 129155844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).