1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine

C13H18F3NO2S — CID 115626116

IUPAC1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
SMILESCCS(=O)(=O)CC(C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2S/c1-3-20(18,19)9-10(2)17-8-11-5-4-6-12(7-11)13(14,15)16/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyURFGLLAITFPJHQ-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.62
Rot. Bonds6

About 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine

1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine (PubChem CID 115626116) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
PubChem CID115626116
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
SMILESCCS(=O)(=O)CC(C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2S/c1-3-20(18,19)9-10(2)17-8-11-5-4-6-12(7-11)13(14,15)16/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyURFGLLAITFPJHQ-UHFFFAOYSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 115626138
1-N-ethyl-1-N-methyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine
CID 103109740
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 114009985
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
N-[[3-(trifluoromethyl)phenyl]methyl]hexan-3-amine
CID 62119825
(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 42563452
(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 30982638
2-[1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
CID 43192351
1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 115626076
N-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43087745
(1S)-1-(2-chlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28530583

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine (CID 115626116) is 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine is CCS(=O)(=O)CC(C)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The InChIKey is URFGLLAITFPJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-3-20(18,19)9-10(2)17-8-11-5-4-6-12(7-11)13(14,15)16/h4-7,10,17H,3,8-9H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine?
1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine has a molecular weight of 309.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 115626116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).