N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline

C13H16F3NO3S — CID 115698632

IUPACN-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESC=C(C)COCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3S/c1-10(2)9-20-8-7-17-11-3-5-12(6-4-11)21(18,19)13(14,15)16/h3-6,17H,1,7-9H2,2H3
InChIKeyANTAJSWZPBGQKB-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.98
Rot. Bonds7

About N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline

N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline (PubChem CID 115698632) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline
PubChem CID115698632
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC NameN-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESC=C(C)COCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3S/c1-10(2)9-20-8-7-17-11-3-5-12(6-4-11)21(18,19)13(14,15)16/h3-6,17H,1,7-9H2,2H3
InChIKeyANTAJSWZPBGQKB-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline
CID 114468837
4-[2-(2-methylprop-2-enoxy)ethylamino]-N-propylbenzenesulfonamide
CID 114468845
4-(trifluoromethylsulfonyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63226683
2-amino-4-[2-(2-methylprop-2-enoxy)ethylamino]benzenesulfonamide
CID 114465302
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626
methyl 2-[4-(trifluoromethylsulfonyl)anilino]acetate
CID 43427641
2-[2-(4-ethylsulfonylanilino)ethoxy]acetamide
CID 106239804
2-[2-(2-methylprop-2-enoxy)ethylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 114469640
1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 114465328
5-[2-(2-methylprop-2-enoxy)ethylamino]pyridine-2-carboxylic acid
CID 114468082
2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol
CID 62662886
N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115663481

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline (CID 115698632) is N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline is C=C(C)COCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is ANTAJSWZPBGQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-10(2)9-20-8-7-17-11-3-5-12(6-4-11)21(18,19)13(14,15)16/h3-6,17H,1,7-9H2,2H3.
What are the key properties of N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline?
N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 323.34 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 115698632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).