N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine

C12H23F3N2O2S — CID 79611844

IUPACN-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
SMILESCCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-3-16-11(8-12(13,14)15)7-10-5-4-6-17(9-10)20(2,18)19/h10-11,16H,3-9H2,1-2H3
InChIKeyTZMIKPMVQCMYDD-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.98
Rot. Bonds6

About N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine

N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine (PubChem CID 79611844) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
PubChem CID79611844
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC NameN-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
SMILESCCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-3-16-11(8-12(13,14)15)7-10-5-4-6-17(9-10)20(2,18)19/h10-11,16H,3-9H2,1-2H3
InChIKeyTZMIKPMVQCMYDD-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 121357711
N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 121357714
N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]ethanamine
CID 121358964
1-(3-fluoro-1-methylsulfonylpiperidin-4-yl)-N-methylmethanamine
CID 121360908
N-[(5,5-difluoro-4-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343511
N-[(4,4-difluoro-6-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343595
N-[[(2S,3R,5S)-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide
CID 139343599
N-((4,4-Difluoro-5-methylpiperidin-3-yl)methyl)methanesulfonamide
CID 139343607
N-[(5-ethyl-4,4-difluoropiperidin-3-yl)methyl]methanesulfonamide
CID 139343643
N-[(4,4-difluoro-2-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343667
N-[(8,8-difluoro-5-azaspiro[2.5]octan-7-yl)methyl]methanesulfonamide
CID 139343693
N-[[5-(dimethylamino)-4,4-difluoropiperidin-3-yl]methyl]methanesulfonamide
CID 139343709

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The IUPAC name of N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine (CID 79611844) is N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine.
What is the SMILES notation for N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The canonical SMILES for N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine is CCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F.
What is the InChIKey of N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The InChIKey is TZMIKPMVQCMYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-3-16-11(8-12(13,14)15)7-10-5-4-6-17(9-10)20(2,18)19/h10-11,16H,3-9H2,1-2H3.
What are the key properties of N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine has a molecular weight of 316.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4,4-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine is sourced from PubChem (CID 79611844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).