2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate

C18H21F2NO2 — CID 164578557

IUPAC2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate
SMILESCCC(C)(C)OC(=O)CCC(F)(F)c1cccc2ncccc12
InChIInChI=1S/C18H21F2NO2/c1-4-17(2,3)23-16(22)10-11-18(19,20)14-8-5-9-15-13(14)7-6-12-21-15/h5-9,12H,4,10-11H2,1-3H3
InChIKeyQEYRNGQSXOVDHS-UHFFFAOYSA-N
MW321.37 g/mol
LogP4.84
Rot. Bonds6

About 2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate

2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate (PubChem CID 164578557) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate
PubChem CID164578557
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Name2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate
SMILESCCC(C)(C)OC(=O)CCC(F)(F)c1cccc2ncccc12
InChIInChI=1S/C18H21F2NO2/c1-4-17(2,3)23-16(22)10-11-18(19,20)14-8-5-9-15-13(14)7-6-12-21-15/h5-9,12H,4,10-11H2,1-3H3
InChIKeyQEYRNGQSXOVDHS-UHFFFAOYSA-N
XLogP4.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-difluoro-4-quinolin-5-ylbutan-2-one
CID 175262748
2-fluoro-3-methyl-2-quinolin-5-ylbutan-1-amine
CID 112566954
2,4-dimethyl-3-quinolin-5-ylpentan-3-ol
CID 112743447
N-ethyl-4-methyl-4-quinolin-5-ylpentan-2-amine
CID 81221548
1-phenyl-2-quinolin-5-ylbutan-2-ol
CID 81196790
3-amino-1,1,1-trifluoro-2-quinolin-5-ylpentan-2-ol
CID 81223759
4-O-tert-butyl 1-O-quinolin-4-yl butanedioate
CID 175434641
2,2-dimethyl-1-quinolin-5-ylpropan-1-one
CID 81220250
2,2,2-trifluoro-1-quinolin-5-ylethanone
CID 81220183
N-(1-hydroxy-3-methylpentan-3-yl)quinoline-5-carboxamide
CID 103946162
3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one
CID 81220780
3,3-dimethyl-N-quinolin-5-ylbutanamide
CID 24654624

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate?
The IUPAC name of 2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate (CID 164578557) is 2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate.
What is the SMILES notation for 2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate?
The canonical SMILES for 2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate is CCC(C)(C)OC(=O)CCC(F)(F)c1cccc2ncccc12.
What is the InChIKey of 2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate?
The InChIKey is QEYRNGQSXOVDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO2/c1-4-17(2,3)23-16(22)10-11-18(19,20)14-8-5-9-15-13(14)7-6-12-21-15/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate?
2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate has a molecular weight of 321.37 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate is sourced from PubChem (CID 164578557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).