tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate

C16H19F2NO3 — CID 155894795

IUPACtert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate
SMILESCC(=O)c1ccc2c(c1)C(F)(F)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C16H19F2NO3/c1-10(20)11-5-6-13-12(9-11)16(17,18)7-8-19(13)14(21)22-15(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyLBFPPZXEAXTOQS-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.13
Rot. Bonds1

About tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate

tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate (PubChem CID 155894795) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate
PubChem CID155894795
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate
SMILESCC(=O)c1ccc2c(c1)C(F)(F)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C16H19F2NO3/c1-10(20)11-5-6-13-12(9-11)16(17,18)7-8-19(13)14(21)22-15(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyLBFPPZXEAXTOQS-UHFFFAOYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate (CID 155894795) is tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate is CC(=O)c1ccc2c(c1)C(F)(F)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is LBFPPZXEAXTOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-10(20)11-5-6-13-12(9-11)16(17,18)7-8-19(13)14(21)22-15(2,3)4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate?
tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-acetyl-4,4-difluoro-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 155894795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).