N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline

C11H13F3N2O2S — CID 63966131

IUPACN-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCSCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O2S/c1-19-6-2-5-15-8-3-4-10(16(17)18)9(7-8)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyUHVULCKQHZZMPJ-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.78
Rot. Bonds6

About N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline

N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 63966131) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
PubChem CID63966131
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC NameN-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCSCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O2S/c1-19-6-2-5-15-8-3-4-10(16(17)18)9(7-8)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyUHVULCKQHZZMPJ-UHFFFAOYSA-N
XLogP3.78
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.78
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-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799
4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 43719223
N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 112768255
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 113385251
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
CID 103990432
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline (CID 63966131) is N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline is CSCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is UHVULCKQHZZMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-19-6-2-5-15-8-3-4-10(16(17)18)9(7-8)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 294.30 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63966131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).