2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine

C14H20F3NOS — CID 64651105

IUPAC2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCNC(CS(=O)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3NOS/c1-13(2,3)20(19)9-12(18-4)10-6-5-7-11(8-10)14(15,16)17/h5-8,12,18H,9H2,1-4H3
InChIKeyACKPXPGLTHAZBR-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.51
Rot. Bonds4

About 2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine

2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 64651105) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID64651105
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC Name2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCNC(CS(=O)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3NOS/c1-13(2,3)20(19)9-12(18-4)10-6-5-7-11(8-10)14(15,16)17/h5-8,12,18H,9H2,1-4H3
InChIKeyACKPXPGLTHAZBR-UHFFFAOYSA-N
XLogP3.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-propylsulfinyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64652780
N-[2-ethylsulfinyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 64652133
N-ethyl-2-propylsulfinyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64652363
N-methyl-1-[3-(trifluoromethyl)phenyl]nonan-1-amine
CID 63414431
(2R)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 59154430
N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 14342384
3-ethoxy-N-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 112688216
(R)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 135005358
2,2-difluoro-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 80605581
N-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-amine
CID 64718532
N-methyl-2-(2-methyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 107048370
N-methyl-2-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 103986937

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine (CID 64651105) is 2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine is CNC(CS(=O)C(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ACKPXPGLTHAZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-13(2,3)20(19)9-12(18-4)10-6-5-7-11(8-10)14(15,16)17/h5-8,12,18H,9H2,1-4H3.
What are the key properties of 2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 307.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 64651105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).