N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide

C12H23F3N2O2S — CID 83058933

IUPACN-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC1CCCCC1(CN)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-10-5-2-3-6-11(10,9-16)17-20(18,19)8-4-7-12(13,14)15/h10,17H,2-9,16H2,1H3
InChIKeyXBLDXZMWZYMSSY-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.16
Rot. Bonds6

About N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058933) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058933
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC NameN-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC1CCCCC1(CN)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-10-5-2-3-6-11(10,9-16)17-20(18,19)8-4-7-12(13,14)15/h10,17H,2-9,16H2,1H3
InChIKeyXBLDXZMWZYMSSY-UHFFFAOYSA-N
XLogP2.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83058933) is N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is CC1CCCCC1(CN)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is XBLDXZMWZYMSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-10-5-2-3-6-11(10,9-16)17-20(18,19)8-4-7-12(13,14)15/h10,17H,2-9,16H2,1H3.
What are the key properties of N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 316.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-2-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).