2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide

C11H14F4N2O2S — CID 102674765

IUPAC2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F4N2O2S/c1-16-20(18,19)5-4-17-7-8-2-3-10(12)9(6-8)11(13,14)15/h2-3,6,16-17H,4-5,7H2,1H3
InChIKeyLVHBBLIMEOAKMP-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.48
Rot. Bonds6

About 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide

2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide (PubChem CID 102674765) has the molecular formula C11H14F4N2O2S and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide
PubChem CID102674765
Molecular FormulaC11H14F4N2O2S
Molecular Weight314.30 g/mol
Exact Mass314.07
IUPAC Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F4N2O2S/c1-16-20(18,19)5-4-17-7-8-2-3-10(12)9(6-8)11(13,14)15/h2-3,6,16-17H,4-5,7H2,1H3
InChIKeyLVHBBLIMEOAKMP-UHFFFAOYSA-N
XLogP1.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide
CID 106333461
ethane;1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145483743
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine
CID 104588155
3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea
CID 83112303
2-[(3,5-dichlorophenyl)methylamino]-N-methylethanesulfonamide
CID 102674934
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,2-dimethylbutan-1-amine
CID 103460427
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
CID 113338465
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
CID 103851985
2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
CID 106333551
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine
CID 103527880
1,1,1-trifluoro-3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 103851384
[4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid
CID 141423589

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide (CID 102674765) is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide?
The InChIKey is LVHBBLIMEOAKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N2O2S/c1-16-20(18,19)5-4-17-7-8-2-3-10(12)9(6-8)11(13,14)15/h2-3,6,16-17H,4-5,7H2,1H3.
What are the key properties of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide?
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide has a molecular weight of 314.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 102674765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).