2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one

C23H14F5NO2 — CID 70694167

IUPAC2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2c(F)cc(-c3ccc(OC(F)(F)F)cc3)cc2F)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H14F5NO2/c1-12-21(29-19-5-3-2-4-16(19)22(12)30)20-17(24)10-14(11-18(20)25)13-6-8-15(9-7-13)31-23(26,27)28/h2-11H,1H3,(H,29,30)
InChIKeyAVJPZFUKKMTISI-UHFFFAOYSA-N
MW431.36 g/mol
LogP6.35
Rot. Bonds3

About 2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one

2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one (PubChem CID 70694167) has the molecular formula C23H14F5NO2 and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one
PubChem CID70694167
Molecular FormulaC23H14F5NO2
Molecular Weight431.36 g/mol
Exact Mass431.09
IUPAC Name2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2c(F)cc(-c3ccc(OC(F)(F)F)cc3)cc2F)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H14F5NO2/c1-12-21(29-19-5-3-2-4-16(19)22(12)30)20-17(24)10-14(11-18(20)25)13-6-8-15(9-7-13)31-23(26,27)28/h2-11H,1H3,(H,29,30)
InChIKeyAVJPZFUKKMTISI-UHFFFAOYSA-N
XLogP6.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(Trifluoromethoxy)-2-(trifluoromethyl)quinolin-4(1H)-one
CID 2775106
6-Methoxy-2-phenyl-4-quinolone
CID 124348
2-(4-Methoxyphenyl)-4-quinolinol
CID 9547801
3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 56965231
7-chloro-3-methyl-2-(4-(4-(trifluoromethoxy)benzyl)phenyl)quinolin-4(1H)-one
CID 56965336
1-Hydroxy-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one
CID 67616724
5-Fluoro-3-Methyl-2-{4-[4-(Trifluoromethoxy)benzyl]phenyl}quinolin-4(1h)-One
CID 124222414
2-[3-[4-(4-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11617732
3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one
CID 67609434
2-methyl-3-{4-[4-(trifluoromethoxy)phenoxy]phenyl}quinolin-4(1H)-one
CID 70683648
6-fluoro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
CID 86573311
5-Methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280465

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one (CID 70694167) is 2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one is Cc1c(-c2c(F)cc(-c3ccc(OC(F)(F)F)cc3)cc2F)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is AVJPZFUKKMTISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5NO2/c1-12-21(29-19-5-3-2-4-16(19)22(12)30)20-17(24)10-14(11-18(20)25)13-6-8-15(9-7-13)31-23(26,27)28/h2-11H,1H3,(H,29,30).
What are the key properties of 2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one?
2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 431.36 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 70694167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).