1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate

C16H16F3NO3 — CID 60606586

IUPAC1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate
SMILESCC(OC(=O)CCOCC(F)(F)F)c1cnc2ccccc2c1
InChIInChI=1S/C16H16F3NO3/c1-11(23-15(21)6-7-22-10-16(17,18)19)13-8-12-4-2-3-5-14(12)20-9-13/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyUSLVHVUNHKIHHX-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.81
Rot. Bonds6

About 1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate

1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 60606586) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Name1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate
PubChem CID60606586
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate
SMILESCC(OC(=O)CCOCC(F)(F)F)c1cnc2ccccc2c1
InChIInChI=1S/C16H16F3NO3/c1-11(23-15(21)6-7-22-10-16(17,18)19)13-8-12-4-2-3-5-14(12)20-9-13/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyUSLVHVUNHKIHHX-UHFFFAOYSA-N
XLogP3.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of 1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate (CID 60606586) is 1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for 1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for 1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate is CC(OC(=O)CCOCC(F)(F)F)c1cnc2ccccc2c1.
What is the InChIKey of 1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is USLVHVUNHKIHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-11(23-15(21)6-7-22-10-16(17,18)19)13-8-12-4-2-3-5-14(12)20-9-13/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of 1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate?
1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 327.30 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-3-ylethyl 3-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 60606586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).