N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline

C12H15F3N2O2S — CID 115637419

IUPACN-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCSCCCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2S/c1-20-7-3-2-6-16-11-5-4-9(17(18)19)8-10(11)12(13,14)15/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeyXEVXUQVVTDJGHV-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.17
Rot. Bonds7

About N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline

N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 115637419) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
PubChem CID115637419
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC NameN-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCSCCCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2S/c1-20-7-3-2-6-16-11-5-4-9(17(18)19)8-10(11)12(13,14)15/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeyXEVXUQVVTDJGHV-UHFFFAOYSA-N
XLogP4.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline
CID 103087579
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115631429
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline (CID 115637419) is N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline is CSCCCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is XEVXUQVVTDJGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-20-7-3-2-6-16-11-5-4-9(17(18)19)8-10(11)12(13,14)15/h4-5,8,16H,2-3,6-7H2,1H3.
What are the key properties of N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline?
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 308.33 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 115637419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).