2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline

C10H12F3NO3S — CID 82954574

IUPAC2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline
SMILESCS(=O)(=O)c1cccc(OCCC(F)(F)F)c1N
InChIInChI=1S/C10H12F3NO3S/c1-18(15,16)8-4-2-3-7(9(8)14)17-6-5-10(11,12)13/h2-4H,5-6,14H2,1H3
InChIKeyMPSOQDWONQXVHV-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.00
Rot. Bonds4

About 2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline

2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline (PubChem CID 82954574) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline.

Molecular Properties

Compound Name2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline
PubChem CID82954574
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline
SMILESCS(=O)(=O)c1cccc(OCCC(F)(F)F)c1N
InChIInChI=1S/C10H12F3NO3S/c1-18(15,16)8-4-2-3-7(9(8)14)17-6-5-10(11,12)13/h2-4H,5-6,14H2,1H3
InChIKeyMPSOQDWONQXVHV-UHFFFAOYSA-N
XLogP2.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline
CID 106446807
2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline
CID 103401034
2-amino-3-(4,4,4-trifluorobutoxy)phenol
CID 114764271
2-amino-3-(3,3-dimethylbutoxy)benzamide
CID 115547344
2-amino-3-(4,4,4-trifluorobutoxy)benzamide
CID 82787642
2-amino-3-(3,3-dimethylbutoxy)phenol
CID 114764205
4-(3,3,3-trifluoropropoxy)naphthalene-1-sulfonamide
CID 64566322
2-amino-3-[2-(diethylamino)ethoxy]benzenesulfonamide
CID 112675117
2-methylsulfonyl-6-(oxetan-3-yloxy)aniline
CID 102605517
2-amino-3-(3,3-dimethylbutoxy)benzoic acid
CID 115547343
[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]methanamine
CID 64552071
5-chloro-2-(3,3,3-trifluoropropoxy)benzenesulfonamide
CID 64567349

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline?
The IUPAC name of 2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline (CID 82954574) is 2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline.
What is the SMILES notation for 2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline?
The canonical SMILES for 2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline is CS(=O)(=O)c1cccc(OCCC(F)(F)F)c1N.
What is the InChIKey of 2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline?
The InChIKey is MPSOQDWONQXVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c1-18(15,16)8-4-2-3-7(9(8)14)17-6-5-10(11,12)13/h2-4H,5-6,14H2,1H3.
What are the key properties of 2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline?
2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline has a molecular weight of 283.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline is sourced from PubChem (CID 82954574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).