N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline

C12H16F3NO3S — CID 43427606

IUPACN-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline
SMILESCCOCCCNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-2-19-9-5-8-16-10-6-3-4-7-11(10)20(17,18)12(13,14)15/h3-4,6-7,16H,2,5,8-9H2,1H3
InChIKeyROASMEQKGUTWKD-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.82
Rot. Bonds7

About N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline

N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 43427606) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline
PubChem CID43427606
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC NameN-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline
SMILESCCOCCCNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-2-19-9-5-8-16-10-6-3-4-7-11(10)20(17,18)12(13,14)15/h3-4,6-7,16H,2,5,8-9H2,1H3
InChIKeyROASMEQKGUTWKD-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Methyl-2-(methylsulfonyl)benzenamine
CID 14196351
N-(2-(methylsulfonyl)phenyl)formamide
CID 13275816
N-ethyl-2-fluoro-4-methanesulfonylaniline
CID 91476749
N-methyl-4-trifluoromethanesulfonylaniline
CID 43427590
4-[4-(3-Methoxypropylamino)phenyl]sulfonylaniline
CID 300089
4-(difluoromethylsulfonyl)-N-(2-methyl-2-morpholin-4-ylpropyl)aniline
CID 47046016
2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline
CID 51087479
2-(difluoromethylsulfonyl)-N-(2-methyl-2-morpholin-4-ylpropyl)aniline
CID 53542676
N-[2-(trifluoromethylsulfinyl)phenyl]acetamide
CID 176438321
N-ethyl-2-(phenylsulfonyl) aniline
CID 129874725
2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline
CID 3286265
N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 53521754

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline (CID 43427606) is N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline is CCOCCCNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is ROASMEQKGUTWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-2-19-9-5-8-16-10-6-3-4-7-11(10)20(17,18)12(13,14)15/h3-4,6-7,16H,2,5,8-9H2,1H3.
What are the key properties of N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline?
N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 311.33 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 43427606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).