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

C13H25F3N2O2S — CID 83047749

IUPACN-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESNCC1(NS(=O)(=O)CCCC(F)(F)F)CCCCCCC1
InChIInChI=1S/C13H25F3N2O2S/c14-13(15,16)9-6-10-21(19,20)18-12(11-17)7-4-2-1-3-5-8-12/h18H,1-11,17H2
InChIKeyMVASYBRPNPFWBZ-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.69
Rot. Bonds6

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

N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83047749) has the molecular formula C13H25F3N2O2S and a molecular weight of 330.42 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83047749
Molecular FormulaC13H25F3N2O2S
Molecular Weight330.42 g/mol
Exact Mass330.16
IUPAC NameN-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESNCC1(NS(=O)(=O)CCCC(F)(F)F)CCCCCCC1
InChIInChI=1S/C13H25F3N2O2S/c14-13(15,16)9-6-10-21(19,20)18-12(11-17)7-4-2-1-3-5-8-12/h18H,1-11,17H2
InChIKeyMVASYBRPNPFWBZ-UHFFFAOYSA-N
XLogP2.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83047749) is N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide is NCC1(NS(=O)(=O)CCCC(F)(F)F)CCCCCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is MVASYBRPNPFWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O2S/c14-13(15,16)9-6-10-21(19,20)18-12(11-17)7-4-2-1-3-5-8-12/h18H,1-11,17H2.
What are the key properties of N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 330.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83047749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).