3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

C10H11F3N2O3S — CID 102809331

IUPAC3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESCOc1cccc(NCCSC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O3S/c1-18-8-4-2-3-7(9(8)15(16)17)14-5-6-19-10(11,12)13/h2-4,14H,5-6H2,1H3
InChIKeyUJXXKDCPEFZVOC-UHFFFAOYSA-N
MW296.27 g/mol
LogP3.27
Rot. Bonds6

About 3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (PubChem CID 102809331) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
PubChem CID102809331
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESCOc1cccc(NCCSC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O3S/c1-18-8-4-2-3-7(9(8)15(16)17)14-5-6-19-10(11,12)13/h2-4,14H,5-6H2,1H3
InChIKeyUJXXKDCPEFZVOC-UHFFFAOYSA-N
XLogP3.27
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809312
2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
CID 106337686
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 103081344
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968
4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
CID 106254031
N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 104917558
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 104917652
N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline
CID 113457847
5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 116615477

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The IUPAC name of 3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (CID 102809331) is 3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.
What is the SMILES notation for 3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The canonical SMILES for 3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is COc1cccc(NCCSC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The InChIKey is UJXXKDCPEFZVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c1-18-8-4-2-3-7(9(8)15(16)17)14-5-6-19-10(11,12)13/h2-4,14H,5-6H2,1H3.
What are the key properties of 3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline has a molecular weight of 296.27 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is sourced from PubChem (CID 102809331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).