3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline

C12H16F3NO4S — CID 81200862

IUPAC3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESCOc1cc(N)ccc1S(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NO4S/c1-19-10-7-9(16)3-4-11(10)21(17,18)6-2-5-20-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyZSNFBECLQZGDJP-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.02
Rot. Bonds7

About 3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline

3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (PubChem CID 81200862) has the molecular formula C12H16F3NO4S and a molecular weight of 327.32 g/mol. Its IUPAC name is 3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
PubChem CID81200862
Molecular FormulaC12H16F3NO4S
Molecular Weight327.32 g/mol
Exact Mass327.08
IUPAC Name3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESCOc1cc(N)ccc1S(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NO4S/c1-19-10-7-9(16)3-4-11(10)21(17,18)6-2-5-20-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyZSNFBECLQZGDJP-UHFFFAOYSA-N
XLogP2.02
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
CID 103416112
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81191592
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708
3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81181014
4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81183092
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
4-(2-butoxyethylsulfonyl)-3-fluoroaniline
CID 81191685

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The IUPAC name of 3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (CID 81200862) is 3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.
What is the SMILES notation for 3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The canonical SMILES for 3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is COc1cc(N)ccc1S(=O)(=O)CCCOCC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The InChIKey is ZSNFBECLQZGDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4S/c1-19-10-7-9(16)3-4-11(10)21(17,18)6-2-5-20-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3.
What are the key properties of 3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline has a molecular weight of 327.32 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is sourced from PubChem (CID 81200862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).