4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one

C20H19ClF3NO — CID 173101027

IUPAC4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(C)C1CC(=O)Nc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H19ClF3NO/c1-19(2,3)14-10-18(26)25-17-7-5-11(8-13(14)17)12-4-6-16(21)15(9-12)20(22,23)24/h4-9,14H,10H2,1-3H3,(H,25,26)
InChIKeyODDYPIAYOZVYMA-UHFFFAOYSA-N
MW381.83 g/mol
LogP6.50
Rot. Bonds1

About 4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one

4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 173101027) has the molecular formula C20H19ClF3NO and a molecular weight of 381.83 g/mol. Its IUPAC name is 4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID173101027
Molecular FormulaC20H19ClF3NO
Molecular Weight381.83 g/mol
Exact Mass381.11
IUPAC Name4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(C)C1CC(=O)Nc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H19ClF3NO/c1-19(2,3)14-10-18(26)25-17-7-5-11(8-13(14)17)12-4-6-16(21)15(9-12)20(22,23)24/h4-9,14H,10H2,1-3H3,(H,25,26)
InChIKeyODDYPIAYOZVYMA-UHFFFAOYSA-N
XLogP6.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.83
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one (CID 173101027) is 4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one is CC(C)(C)C1CC(=O)Nc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ODDYPIAYOZVYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO/c1-19(2,3)14-10-18(26)25-17-7-5-11(8-13(14)17)12-4-6-16(21)15(9-12)20(22,23)24/h4-9,14H,10H2,1-3H3,(H,25,26).
What are the key properties of 4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 381.83 g/mol, XLogP of 6.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 173101027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).