2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide

C9H17F3N2O3S — CID 114233401

IUPAC2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide
SMILESCCCNC(=O)CS(=O)(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O3S/c1-2-3-14-8(15)6-18(16,17)5-7(4-13)9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)
InChIKeyVPUPNKZAACZLBA-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.06
Rot. Bonds7

About 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide

2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide (PubChem CID 114233401) has the molecular formula C9H17F3N2O3S and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide
PubChem CID114233401
Molecular FormulaC9H17F3N2O3S
Molecular Weight290.31 g/mol
Exact Mass290.09
IUPAC Name2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide
SMILESCCCNC(=O)CS(=O)(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O3S/c1-2-3-14-8(15)6-18(16,17)5-7(4-13)9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)
InChIKeyVPUPNKZAACZLBA-UHFFFAOYSA-N
XLogP0.06
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide?
The IUPAC name of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide (CID 114233401) is 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide?
The canonical SMILES for 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide is CCCNC(=O)CS(=O)(=O)CC(CN)C(F)(F)F.
What is the InChIKey of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide?
The InChIKey is VPUPNKZAACZLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O3S/c1-2-3-14-8(15)6-18(16,17)5-7(4-13)9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15).
What are the key properties of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide?
2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide has a molecular weight of 290.31 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonyl-N-propylacetamide is sourced from PubChem (CID 114233401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).