N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine

C12H17F3N2O2S — CID 105112912

IUPACN-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H17F3N2O2S/c1-16-10(4-3-7-20(2,18)19)11-6-5-9(8-17-11)12(13,14)15/h5-6,8,10,16H,3-4,7H2,1-2H3
InChIKeyAPBYVPOPPPJLOP-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.19
Rot. Bonds6

About N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine

N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine (PubChem CID 105112912) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine
PubChem CID105112912
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC NameN-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H17F3N2O2S/c1-16-10(4-3-7-20(2,18)19)11-6-5-9(8-17-11)12(13,14)15/h5-6,8,10,16H,3-4,7H2,1-2H3
InChIKeyAPBYVPOPPPJLOP-UHFFFAOYSA-N
XLogP2.19
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine
CID 105113529
4,4,4-trifluoro-N-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine
CID 105156292
N-methyl-1-(2-methylpyrimidin-4-yl)-4-methylsulfonylbutan-1-amine
CID 113329542
N-methyl-4-methylsulfonyl-1-pyrazin-2-ylbutan-1-amine
CID 63192034
N-methyl-2-thiophen-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]ethanamine
CID 105134087
1-[5-(trifluoromethyl)-2-pyridinyl]nonylhydrazine
CID 105294404
2-(furan-2-yl)-N-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethanamine
CID 105177292
N-methyl-4-methylsulfonyl-1-pyridin-4-ylbutan-1-amine
CID 63192032
2-(3-chlorophenyl)-N-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethanamine
CID 105085844
2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethanamine
CID 105167841
1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192091
N-methyl-4-methylsulfonyl-1-thiophen-2-ylbutan-1-amine
CID 63192027

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine?
The IUPAC name of N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine (CID 105112912) is N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine.
What is the SMILES notation for N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine?
The canonical SMILES for N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine is CNC(CCCS(C)(=O)=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine?
The InChIKey is APBYVPOPPPJLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-16-10(4-3-7-20(2,18)19)11-6-5-9(8-17-11)12(13,14)15/h5-6,8,10,16H,3-4,7H2,1-2H3.
What are the key properties of N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine?
N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine has a molecular weight of 310.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine is sourced from PubChem (CID 105112912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).