1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide

C11H15F3N2O3S — CID 63825144

IUPAC1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)NCCOCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O3S/c12-11(13,14)8-19-5-4-16-20(17,18)7-9-2-1-3-10(15)6-9/h1-3,6,16H,4-5,7-8,15H2
InChIKeyWUVKGYCVTBRUFT-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.27
Rot. Bonds7

About 1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide

1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide (PubChem CID 63825144) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide
PubChem CID63825144
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)NCCOCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O3S/c12-11(13,14)8-19-5-4-16-20(17,18)7-9-2-1-3-10(15)6-9/h1-3,6,16H,4-5,7-8,15H2
InChIKeyWUVKGYCVTBRUFT-UHFFFAOYSA-N
XLogP1.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
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

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3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81181014
2-[(3-aminophenyl)methylsulfonylamino]acetamide
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CID 43255852
1-(3-aminophenyl)-N-(2-pyridin-4-ylethyl)methanesulfonamide
CID 60914931
1-(3-aminophenyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]methanesulfonamide
CID 62975336
N-[2-(2-aminoethoxy)ethyl]-1-phenylmethanesulfonamide
CID 63765237
1-(3-aminophenyl)-N-prop-2-ynylmethanesulfonamide
CID 61111385
1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide
CID 107814647
ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
CID 64576918

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide (CID 63825144) is 1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide is Nc1cccc(CS(=O)(=O)NCCOCC(F)(F)F)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide?
The InChIKey is WUVKGYCVTBRUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c12-11(13,14)8-19-5-4-16-20(17,18)7-9-2-1-3-10(15)6-9/h1-3,6,16H,4-5,7-8,15H2.
What are the key properties of 1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide?
1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide has a molecular weight of 312.31 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide is sourced from PubChem (CID 63825144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).