2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline

C14H20F3NO2S — CID 167044977

IUPAC2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline
SMILESCOc1ccc(C)cc1N(C)CCCSOCC(F)(F)F
InChIInChI=1S/C14H20F3NO2S/c1-11-5-6-13(19-3)12(9-11)18(2)7-4-8-21-20-10-14(15,16)17/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeySYQKWEUXASQUFD-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.06
Rot. Bonds8

About 2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline

2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline (PubChem CID 167044977) has the molecular formula C14H20F3NO2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline.

Molecular Properties

Compound Name2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline
PubChem CID167044977
Molecular FormulaC14H20F3NO2S
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC Name2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline
SMILESCOc1ccc(C)cc1N(C)CCCSOCC(F)(F)F
InChIInChI=1S/C14H20F3NO2S/c1-11-5-6-13(19-3)12(9-11)18(2)7-4-8-21-20-10-14(15,16)17/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeySYQKWEUXASQUFD-UHFFFAOYSA-N
XLogP4.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite
CID 163273160
N'-(2-methoxy-5-methylphenyl)-N'-methylbutane-1,4-diamine
CID 94259004
N-ethyl-2-methoxy-N,5-dimethylaniline
CID 58577971
2,2,2-trifluoro-N-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 115190160
2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate
CID 174005070
5-bromo-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257749
5-chloro-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257735
3-N-(2-methoxy-5-methylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119499
1-amino-3-(2-methoxy-N,5-dimethylanilino)propan-2-one
CID 83822875
2-(2-methoxy-N,5-dimethylanilino)-2-methylpropan-1-ol
CID 115133221
2-amino-3-(2-methoxy-N,5-dimethylanilino)propan-1-ol
CID 115120374
N-[(3-aminocyclobutyl)methyl]-2-methoxy-N,5-dimethylaniline
CID 115213903

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline?
The IUPAC name of 2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline (CID 167044977) is 2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline.
What is the SMILES notation for 2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline?
The canonical SMILES for 2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline is COc1ccc(C)cc1N(C)CCCSOCC(F)(F)F.
What is the InChIKey of 2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline?
The InChIKey is SYQKWEUXASQUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2S/c1-11-5-6-13(19-3)12(9-11)18(2)7-4-8-21-20-10-14(15,16)17/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of 2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline?
2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline has a molecular weight of 323.38 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N,5-dimethyl-N-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]aniline is sourced from PubChem (CID 167044977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).