1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate

C20H17F2NO2 — CID 119036819

IUPAC1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate
SMILESCC(OC(=O)Cc1cccc(C(F)F)c1)c1cnc2ccccc2c1
InChIInChI=1S/C20H17F2NO2/c1-13(17-11-15-6-2-3-8-18(15)23-12-17)25-19(24)10-14-5-4-7-16(9-14)20(21)22/h2-9,11-13,20H,10H2,1H3
InChIKeySDXOBVFZZPYECP-UHFFFAOYSA-N
MW341.36 g/mol
LogP5.02
Rot. Bonds5

About 1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate

1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate (PubChem CID 119036819) has the molecular formula C20H17F2NO2 and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate
PubChem CID119036819
Molecular FormulaC20H17F2NO2
Molecular Weight341.36 g/mol
Exact Mass341.12
IUPAC Name1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate
SMILESCC(OC(=O)Cc1cccc(C(F)F)c1)c1cnc2ccccc2c1
InChIInChI=1S/C20H17F2NO2/c1-13(17-11-15-6-2-3-8-18(15)23-12-17)25-19(24)10-14-5-4-7-16(9-14)20(21)22/h2-9,11-13,20H,10H2,1H3
InChIKeySDXOBVFZZPYECP-UHFFFAOYSA-N
XLogP5.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate?
The IUPAC name of 1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate (CID 119036819) is 1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate.
What is the SMILES notation for 1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate?
The canonical SMILES for 1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate is CC(OC(=O)Cc1cccc(C(F)F)c1)c1cnc2ccccc2c1.
What is the InChIKey of 1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate?
The InChIKey is SDXOBVFZZPYECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO2/c1-13(17-11-15-6-2-3-8-18(15)23-12-17)25-19(24)10-14-5-4-7-16(9-14)20(21)22/h2-9,11-13,20H,10H2,1H3.
What are the key properties of 1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate?
1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate has a molecular weight of 341.36 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-3-ylethyl 2-[3-(difluoromethyl)phenyl]acetate is sourced from PubChem (CID 119036819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).