N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline

C11H14F3NS2 — CID 43720459

IUPACN-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
SMILESCSCCCNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H14F3NS2/c1-16-8-2-7-15-9-3-5-10(6-4-9)17-11(12,13)14/h3-6,15H,2,7-8H2,1H3
InChIKeyWMBHOBWVYMBPNX-UHFFFAOYSA-N
MW281.37 g/mol
LogP4.46
Rot. Bonds6

About N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline

N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline (PubChem CID 43720459) has the molecular formula C11H14F3NS2 and a molecular weight of 281.37 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
PubChem CID43720459
Molecular FormulaC11H14F3NS2
Molecular Weight281.37 g/mol
Exact Mass281.05
IUPAC NameN-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
SMILESCSCCCNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H14F3NS2/c1-16-8-2-7-15-9-3-5-10(6-4-9)17-11(12,13)14/h3-6,15H,2,7-8H2,1H3
InChIKeyWMBHOBWVYMBPNX-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
CID 71188207
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
4-N,4-N-diethyl-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
CID 43680115
N-(3-methylsulfanylpropyl)-4-pentylaniline
CID 29286624
4-methoxy-N-(4-methylsulfanylbutyl)aniline
CID 103087220
1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea
CID 43744307
N-fluoro-4-(trifluoromethylsulfanyl)aniline
CID 141223381
[4-(3-methylsulfanylpropylamino)phenyl]methanesulfonamide
CID 43745155
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline
CID 103087329
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline (CID 43720459) is N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline is CSCCCNc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is WMBHOBWVYMBPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NS2/c1-16-8-2-7-15-9-3-5-10(6-4-9)17-11(12,13)14/h3-6,15H,2,7-8H2,1H3.
What are the key properties of N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline?
N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 281.37 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 43720459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).