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

C12H16F3NO3S — CID 81192362

IUPAC3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESCc1cc(N)ccc1S(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-9-7-10(16)3-4-11(9)20(17,18)6-2-5-19-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyMKTMQALRJHLYOQ-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.32
Rot. Bonds6

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

3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (PubChem CID 81192362) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
PubChem CID81192362
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESCc1cc(N)ccc1S(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-9-7-10(16)3-4-11(9)20(17,18)6-2-5-19-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyMKTMQALRJHLYOQ-UHFFFAOYSA-N
XLogP2.32
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200862
5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81191592
4-(2-butoxyethylsulfonyl)-3-methylaniline
CID 81192649
4-(2-ethoxyethylsulfonyl)-3-methylaniline
CID 81192495
3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81181014
4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81183092
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
6-(4-amino-2-methylphenyl)sulfonylhexan-1-ol
CID 107707400
3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
CID 103416112
3-methyl-4-(2-phenoxyethylsulfonyl)aniline
CID 81191636
4-(2-butoxyethylsulfonyl)-3-fluoroaniline
CID 81191685
4-(4-amino-2-methylphenyl)sulfonyl-N-methylbutanamide
CID 81192660

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (CID 81192362) is 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.
What is the SMILES notation for 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The canonical SMILES for 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is Cc1cc(N)ccc1S(=O)(=O)CCCOCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The InChIKey is MKTMQALRJHLYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-9-7-10(16)3-4-11(9)20(17,18)6-2-5-19-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3.
What are the key properties of 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline has a molecular weight of 311.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is sourced from PubChem (CID 81192362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).