7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid

C12H20F3NO4 — CID 43358958

IUPAC7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c13-12(14,15)9-20-8-6-10(17)16-7-4-2-1-3-5-11(18)19/h1-9H2,(H,16,17)(H,18,19)
InChIKeyJBXVABNSAGPZDN-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.11
Rot. Bonds11

About 7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid

7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid (PubChem CID 43358958) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid
PubChem CID43358958
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c13-12(14,15)9-20-8-6-10(17)16-7-4-2-1-3-5-11(18)19/h1-9H2,(H,16,17)(H,18,19)
InChIKeyJBXVABNSAGPZDN-UHFFFAOYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid?
The IUPAC name of 7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid (CID 43358958) is 7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid.
What is the SMILES notation for 7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid?
The canonical SMILES for 7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid is O=C(O)CCCCCCNC(=O)CCOCC(F)(F)F.
What is the InChIKey of 7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid?
The InChIKey is JBXVABNSAGPZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c13-12(14,15)9-20-8-6-10(17)16-7-4-2-1-3-5-11(18)19/h1-9H2,(H,16,17)(H,18,19).
What are the key properties of 7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid?
7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid has a molecular weight of 299.29 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,2,2-trifluoroethoxy)propanoylamino]heptanoic acid is sourced from PubChem (CID 43358958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).