N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide

C7H15F3N2O2S — CID 63889578

IUPACN-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H15F3N2O2S/c1-3-6(4-2,5-11)12-15(13,14)7(8,9)10/h12H,3-5,11H2,1-2H3
InChIKeyYOFJDDOFUYXSKF-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.94
Rot. Bonds5

About N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide

N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 63889578) has the molecular formula C7H15F3N2O2S and a molecular weight of 248.27 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID63889578
Molecular FormulaC7H15F3N2O2S
Molecular Weight248.27 g/mol
Exact Mass248.08
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H15F3N2O2S/c1-3-6(4-2,5-11)12-15(13,14)7(8,9)10/h12H,3-5,11H2,1-2H3
InChIKeyYOFJDDOFUYXSKF-UHFFFAOYSA-N
XLogP0.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide (CID 63889578) is N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide is CCC(CC)(CN)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is YOFJDDOFUYXSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F3N2O2S/c1-3-6(4-2,5-11)12-15(13,14)7(8,9)10/h12H,3-5,11H2,1-2H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 248.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 63889578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).