1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one

C20H17F6NO2 — CID 123588520

IUPAC1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one
SMILESCc1ccc2c(c1)CCC(=O)N2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H17F6NO2/c1-12-2-8-16-14(10-12)5-9-17(28)27(16)11-13-3-6-15(7-4-13)18(29,19(21,22)23)20(24,25)26/h2-4,6-8,10,29H,5,9,11H2,1H3
InChIKeyLCKSOERCYSELPT-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.79
Rot. Bonds3

About 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one

1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one (PubChem CID 123588520) has the molecular formula C20H17F6NO2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one
PubChem CID123588520
Molecular FormulaC20H17F6NO2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Name1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one
SMILESCc1ccc2c(c1)CCC(=O)N2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H17F6NO2/c1-12-2-8-16-14(10-12)5-9-17(28)27(16)11-13-3-6-15(7-4-13)18(29,19(21,22)23)20(24,25)26/h2-4,6-8,10,29H,5,9,11H2,1H3
InChIKeyLCKSOERCYSELPT-UHFFFAOYSA-N
XLogP4.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one with MolForge

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Related Compounds

1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one
CID 90011015
6-amino-1-[(2-chloro-4-methylphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 106863380
1-[(4-fluorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79785399
1-[(4-chlorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79784832
N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811962
2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 90013554
2-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydroquinoline-6-carboxylic acid
CID 102711258
1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79783150
ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate
CID 118428789
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-methylbenzamide
CID 16926919
1,6-dimethyl-3,4-dihydroquinolin-2-one
CID 20546933
1-[[4-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 31843433

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one (CID 123588520) is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one is Cc1ccc2c(c1)CCC(=O)N2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is LCKSOERCYSELPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO2/c1-12-2-8-16-14(10-12)5-9-17(28)27(16)11-13-3-6-15(7-4-13)18(29,19(21,22)23)20(24,25)26/h2-4,6-8,10,29H,5,9,11H2,1H3.
What are the key properties of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one?
1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 417.35 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 123588520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).