2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one

C20H17F4NO — CID 169257044

IUPAC2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one
SMILESCc1cc([C@@H](C)C(F)(F)F)c(C)cc1-c1cc(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C20H17F4NO/c1-10-7-15(11(2)6-14(10)12(3)20(22,23)24)18-9-19(26)16-8-13(21)4-5-17(16)25-18/h4-9,12H,1-3H3,(H,25,26)/t12-/m1/s1
InChIKeyZNUCROQJEXXMHY-GFCCVEGCSA-N
MW363.35 g/mol
LogP5.62
Rot. Bonds2

About 2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one

2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one (PubChem CID 169257044) has the molecular formula C20H17F4NO and a molecular weight of 363.35 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one
PubChem CID169257044
Molecular FormulaC20H17F4NO
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one
SMILESCc1cc([C@@H](C)C(F)(F)F)c(C)cc1-c1cc(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C20H17F4NO/c1-10-7-15(11(2)6-14(10)12(3)20(22,23)24)18-9-19(26)16-8-13(21)4-5-17(16)25-18/h4-9,12H,1-3H3,(H,25,26)/t12-/m1/s1
InChIKeyZNUCROQJEXXMHY-GFCCVEGCSA-N
XLogP5.62
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.35
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one with MolForge

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Related Compounds

6-fluoro-2-(3-methoxyphenyl)-1H-quinolin-4-one
CID 22481024
2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one
CID 169256709
2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one
CID 169256966
2,7-bis(2-methylphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione
CID 139781798
7-fluoro-2-(2-fluorophenyl)-1H-quinolin-4-one
CID 123702147
3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
CID 83859681
ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 22425219
6-fluoro-2-(4-fluorophenyl)-3-methyl-1H-quinolin-4-one
CID 131850823
2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile
CID 169256867
2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one
CID 169257028
6-tert-butyl-2-(4-hydroxyphenyl)-1H-quinolin-4-one
CID 10541755
4-(difluoromethyl)-6-fluoro-1H-quinolin-2-one
CID 112757555

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one?
The IUPAC name of 2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one (CID 169257044) is 2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one?
The canonical SMILES for 2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one is Cc1cc([C@@H](C)C(F)(F)F)c(C)cc1-c1cc(=O)c2cc(F)ccc2[nH]1.
What is the InChIKey of 2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one?
The InChIKey is ZNUCROQJEXXMHY-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17F4NO/c1-10-7-15(11(2)6-14(10)12(3)20(22,23)24)18-9-19(26)16-8-13(21)4-5-17(16)25-18/h4-9,12H,1-3H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one?
2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one has a molecular weight of 363.35 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 169257044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).