6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one

C23H14F5NO2 — CID 67616948

IUPAC6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESO=c1cc(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C23H14F5NO2/c24-18-10-17-21(11-19(18)25)29-20(12-22(17)30)15-5-1-13(2-6-15)9-14-3-7-16(8-4-14)31-23(26,27)28/h1-8,10-12H,9H2,(H,29,30)
InChIKeyHDMQFMZTWPBUPM-UHFFFAOYSA-N
MW431.36 g/mol
LogP5.96
Rot. Bonds4

About 6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one

6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one (PubChem CID 67616948) has the molecular formula C23H14F5NO2 and a molecular weight of 431.36 g/mol. Its IUPAC name is 6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
PubChem CID67616948
Molecular FormulaC23H14F5NO2
Molecular Weight431.36 g/mol
Exact Mass431.09
IUPAC Name6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESO=c1cc(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C23H14F5NO2/c24-18-10-17-21(11-19(18)25)29-20(12-22(17)30)15-5-1-13(2-6-15)9-14-3-7-16(8-4-14)31-23(26,27)28/h1-8,10-12H,9H2,(H,29,30)
InChIKeyHDMQFMZTWPBUPM-UHFFFAOYSA-N
XLogP5.96
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The IUPAC name of 6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one (CID 67616948) is 6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one is O=c1cc(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cc(F)c(F)cc12.
What is the InChIKey of 6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The InChIKey is HDMQFMZTWPBUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5NO2/c24-18-10-17-21(11-19(18)25)29-20(12-22(17)30)15-5-1-13(2-6-15)9-14-3-7-16(8-4-14)31-23(26,27)28/h1-8,10-12H,9H2,(H,29,30).
What are the key properties of 6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one has a molecular weight of 431.36 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 67616948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).