4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline

C10H12F3NO3S — CID 81206904

IUPAC4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
SMILESCOc1ccc(N)c(S(=O)(=O)CCC(F)(F)F)c1
InChIInChI=1S/C10H12F3NO3S/c1-17-7-2-3-8(14)9(6-7)18(15,16)5-4-10(11,12)13/h2-3,6H,4-5,14H2,1H3
InChIKeyOJGPOWOBMFFRRG-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.00
Rot. Bonds4

About 4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline

4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline (PubChem CID 81206904) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline.

Molecular Properties

Compound Name4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
PubChem CID81206904
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
SMILESCOc1ccc(N)c(S(=O)(=O)CCC(F)(F)F)c1
InChIInChI=1S/C10H12F3NO3S/c1-17-7-2-3-8(14)9(6-7)18(15,16)5-4-10(11,12)13/h2-3,6H,4-5,14H2,1H3
InChIKeyOJGPOWOBMFFRRG-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'}

Analyze 4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline
CID 81207138
4-methoxy-2-(methoxymethylsulfonyl)aniline
CID 81207309
2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline
CID 113474819
2-(2-amino-5-methoxyphenyl)sulfonylacetamide
CID 81207136
4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
CID 82888470
4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline
CID 115519811
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
4-methoxy-2-(4,4,4-trifluorobutoxy)aniline
CID 82788711
4-[(2-amino-5-methoxyphenyl)sulfonylmethyl]phenol
CID 81206980
4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
CID 81174673
5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81175070
4-ethoxy-2-(2-fluoroethylsulfonyl)aniline
CID 81176417

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The IUPAC name of 4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline (CID 81206904) is 4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline.
What is the SMILES notation for 4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The canonical SMILES for 4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline is COc1ccc(N)c(S(=O)(=O)CCC(F)(F)F)c1.
What is the InChIKey of 4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The InChIKey is OJGPOWOBMFFRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c1-17-7-2-3-8(14)9(6-7)18(15,16)5-4-10(11,12)13/h2-3,6H,4-5,14H2,1H3.
What are the key properties of 4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline?
4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)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 4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline is sourced from PubChem (CID 81206904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).