N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline

C11H14F3NO2S — CID 65092951

IUPACN-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline
SMILESCCS(=O)(=O)CCCNc1cc(F)cc(F)c1F
InChIInChI=1S/C11H14F3NO2S/c1-2-18(16,17)5-3-4-15-10-7-8(12)6-9(13)11(10)14/h6-7,15H,2-5H2,1H3
InChIKeyNOAKEUVAYFMJKF-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.34
Rot. Bonds6

About N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline

N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline (PubChem CID 65092951) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline.

Molecular Properties

Compound NameN-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline
PubChem CID65092951
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC NameN-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline
SMILESCCS(=O)(=O)CCCNc1cc(F)cc(F)c1F
InChIInChI=1S/C11H14F3NO2S/c1-2-18(16,17)5-3-4-15-10-7-8(12)6-9(13)11(10)14/h6-7,15H,2-5H2,1H3
InChIKeyNOAKEUVAYFMJKF-UHFFFAOYSA-N
XLogP2.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline
CID 65092780
N',N'-dimethyl-N-(2,3,5-trifluorophenyl)ethane-1,2-diamine
CID 62809389
4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide
CID 106056266
N-butyl-2-(2,3,5-trifluoroanilino)acetamide
CID 55118024
2-chloro-4,6-difluoro-N-(3-methylsulfonylpropyl)aniline
CID 82889250
2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889889
2-(2,3,5-trifluoroanilino)acetonitrile
CID 62810613
2,3,5-trifluoro-N-(2-methylpropyl)aniline
CID 62811497
N-(3-ethylsulfonylpropyl)-4-fluoro-3-(trifluoromethyl)aniline
CID 65093044
4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine
CID 65095652
2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline
CID 115969674
5-(3-ethylsulfonylpropylamino)-2-fluorobenzonitrile
CID 65093319

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline?
The IUPAC name of N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline (CID 65092951) is N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline.
What is the SMILES notation for N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline?
The canonical SMILES for N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline is CCS(=O)(=O)CCCNc1cc(F)cc(F)c1F.
What is the InChIKey of N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline?
The InChIKey is NOAKEUVAYFMJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-2-18(16,17)5-3-4-15-10-7-8(12)6-9(13)11(10)14/h6-7,15H,2-5H2,1H3.
What are the key properties of N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline?
N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline has a molecular weight of 281.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline is sourced from PubChem (CID 65092951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).