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

C13H25F3N2O2S — CID 83047750

IUPACN-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC1CCC(CN)(NS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C13H25F3N2O2S/c1-2-11-4-7-12(10-17,8-5-11)18-21(19,20)9-3-6-13(14,15)16/h11,18H,2-10,17H2,1H3
InChIKeyUWAFDMFAEAONCY-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.55
Rot. Bonds7

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

N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83047750) has the molecular formula C13H25F3N2O2S and a molecular weight of 330.42 g/mol. Its IUPAC name is N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83047750
Molecular FormulaC13H25F3N2O2S
Molecular Weight330.42 g/mol
Exact Mass330.16
IUPAC NameN-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC1CCC(CN)(NS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C13H25F3N2O2S/c1-2-11-4-7-12(10-17,8-5-11)18-21(19,20)9-3-6-13(14,15)16/h11,18H,2-10,17H2,1H3
InChIKeyUWAFDMFAEAONCY-UHFFFAOYSA-N
XLogP2.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyclohexylethyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 18360967
N-[4-(aminomethyl)cyclohexyl]-2,2,2-trifluoroethanesulfonamide
CID 132113259
N-[4-(2-aminoethyl)cyclohexyl]-2,2,2-trifluoroethanesulfonamide
CID 155399157
N-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]methanesulfonamide
CID 178507177
N-[1-(aminomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide
CID 28940710
N-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-difluoromethanesulfonamide
CID 28940750
1-(Difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61125069
N-[4-(trifluoromethyl)cyclohexyl]propane-2-sulfonamide
CID 61356176
N-[4-(trifluoromethyl)cyclohexyl]ethanesulfonamide
CID 61356177
N-[4-(trifluoromethyl)cyclohexyl]propane-1-sulfonamide
CID 61383807
N-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-difluoro-N-methylmethanesulfonamide
CID 62008815
N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1,1-difluoromethanesulfonamide
CID 62009821

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83047750) is N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is CCC1CCC(CN)(NS(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is UWAFDMFAEAONCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O2S/c1-2-11-4-7-12(10-17,8-5-11)18-21(19,20)9-3-6-13(14,15)16/h11,18H,2-10,17H2,1H3.
What are the key properties of N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 330.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83047750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).