N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

C12H23F3N2O2S — CID 83058930

IUPACN-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCN(C1CCCCC1CN)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-17(11-6-3-2-5-10(11)9-16)20(18,19)8-4-7-12(13,14)15/h10-11H,2-9,16H2,1H3
InChIKeyLLMLWMRAIUNOAF-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.11
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (PubChem CID 83058930) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
PubChem CID83058930
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCN(C1CCCCC1CN)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-17(11-6-3-2-5-10(11)9-16)20(18,19)8-4-7-12(13,14)15/h10-11H,2-9,16H2,1H3
InChIKeyLLMLWMRAIUNOAF-UHFFFAOYSA-N
XLogP2.11
TPSA63.40 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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (CID 83058930) is N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is CN(C1CCCCC1CN)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The InChIKey is LLMLWMRAIUNOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-17(11-6-3-2-5-10(11)9-16)20(18,19)8-4-7-12(13,14)15/h10-11H,2-9,16H2,1H3.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide has a molecular weight of 316.39 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 83058930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).