N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

C13H25F3N2O2S — CID 83048544

IUPACN-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCC1CCCC(CN)(N(C)S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C13H25F3N2O2S/c1-11-5-3-6-12(9-11,10-17)18(2)21(19,20)8-4-7-13(14,15)16/h11H,3-10,17H2,1-2H3
InChIKeyDOSIJWNHQKGBNQ-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.50
Rot. Bonds6

About N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (PubChem CID 83048544) has the molecular formula C13H25F3N2O2S and a molecular weight of 330.42 g/mol. Its IUPAC name is N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
PubChem CID83048544
Molecular FormulaC13H25F3N2O2S
Molecular Weight330.42 g/mol
Exact Mass330.16
IUPAC NameN-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCC1CCCC(CN)(N(C)S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C13H25F3N2O2S/c1-11-5-3-6-12(9-11,10-17)18(2)21(19,20)8-4-7-13(14,15)16/h11H,3-10,17H2,1-2H3
InChIKeyDOSIJWNHQKGBNQ-UHFFFAOYSA-N
XLogP2.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The IUPAC name of N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (CID 83048544) is N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is CC1CCCC(CN)(N(C)S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The InChIKey is DOSIJWNHQKGBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O2S/c1-11-5-3-6-12(9-11,10-17)18(2)21(19,20)8-4-7-13(14,15)16/h11H,3-10,17H2,1-2H3.
What are the key properties of N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide has a molecular weight of 330.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-3-methylcyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 83048544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).