8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one

C17H11BrF3NO2 — CID 166457904

IUPAC8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2c(Br)cccc2cc1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H11BrF3NO2/c18-14-6-2-4-11-9-12(16(23)22-15(11)14)7-10-3-1-5-13(8-10)24-17(19,20)21/h1-6,8-9H,7H2,(H,22,23)
InChIKeyVBAVQEIYSVXESV-UHFFFAOYSA-N
MW398.18 g/mol
LogP4.78
Rot. Bonds3

About 8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one

8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one (PubChem CID 166457904) has the molecular formula C17H11BrF3NO2 and a molecular weight of 398.18 g/mol. Its IUPAC name is 8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one
PubChem CID166457904
Molecular FormulaC17H11BrF3NO2
Molecular Weight398.18 g/mol
Exact Mass396.99
IUPAC Name8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2c(Br)cccc2cc1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H11BrF3NO2/c18-14-6-2-4-11-9-12(16(23)22-15(11)14)7-10-3-1-5-13(8-10)24-17(19,20)21/h1-6,8-9H,7H2,(H,22,23)
InChIKeyVBAVQEIYSVXESV-UHFFFAOYSA-N
XLogP4.78
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.18
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one?
The IUPAC name of 8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one (CID 166457904) is 8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one is O=c1[nH]c2c(Br)cccc2cc1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one?
The InChIKey is VBAVQEIYSVXESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3NO2/c18-14-6-2-4-11-9-12(16(23)22-15(11)14)7-10-3-1-5-13(8-10)24-17(19,20)21/h1-6,8-9H,7H2,(H,22,23).
What are the key properties of 8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one?
8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one has a molecular weight of 398.18 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 166457904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).