3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea

C15H17F2N3O2 — CID 60554221

IUPAC3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(OC(F)F)c2ncccc12
InChIInChI=1S/C15H17F2N3O2/c1-3-20(4-2)15(21)19-11-7-8-12(22-14(16)17)13-10(11)6-5-9-18-13/h5-9,14H,3-4H2,1-2H3,(H,19,21)
InChIKeyZPOOBNOOYSKKNX-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.71
Rot. Bonds5

About 3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea

3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea (PubChem CID 60554221) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea
PubChem CID60554221
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(OC(F)F)c2ncccc12
InChIInChI=1S/C15H17F2N3O2/c1-3-20(4-2)15(21)19-11-7-8-12(22-14(16)17)13-10(11)6-5-9-18-13/h5-9,14H,3-4H2,1-2H3,(H,19,21)
InChIKeyZPOOBNOOYSKKNX-UHFFFAOYSA-N
XLogP3.71
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea?
The IUPAC name of 3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea (CID 60554221) is 3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea?
The canonical SMILES for 3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(OC(F)F)c2ncccc12.
What is the InChIKey of 3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea?
The InChIKey is ZPOOBNOOYSKKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-3-20(4-2)15(21)19-11-7-8-12(22-14(16)17)13-10(11)6-5-9-18-13/h5-9,14H,3-4H2,1-2H3,(H,19,21).
What are the key properties of 3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea?
3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea has a molecular weight of 309.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea is sourced from PubChem (CID 60554221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).