[8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate

C18H11F4NO4 — CID 68559621

IUPAC[8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(Cc2cccc(C(F)(F)F)c2)c2c(F)cccc2c1=O
InChIInChI=1S/C18H11F4NO4/c19-13-6-2-5-12-15(13)23(9-14(16(12)24)27-17(25)26)8-10-3-1-4-11(7-10)18(20,21)22/h1-7,9H,8H2,(H,25,26)
InChIKeyBBPHJMSZCHLFSL-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.26
Rot. Bonds3

About [8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate

[8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate (PubChem CID 68559621) has the molecular formula C18H11F4NO4 and a molecular weight of 381.28 g/mol. Its IUPAC name is [8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate
PubChem CID68559621
Molecular FormulaC18H11F4NO4
Molecular Weight381.28 g/mol
Exact Mass381.06
IUPAC Name[8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(Cc2cccc(C(F)(F)F)c2)c2c(F)cccc2c1=O
InChIInChI=1S/C18H11F4NO4/c19-13-6-2-5-12-15(13)23(9-14(16(12)24)27-17(25)26)8-10-3-1-4-11(7-10)18(20,21)22/h1-7,9H,8H2,(H,25,26)
InChIKeyBBPHJMSZCHLFSL-UHFFFAOYSA-N
XLogP4.26
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate
CID 68561391
2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
CID 115114703
[7-chloro-1-[(3,4-difluorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68562118
8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
3-benzoyl-7-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridin-4-one
CID 50759395
8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 162605099
(7-chloro-1-ethyl-8-fluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847624
(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159109727
8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46225417
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
N-(3-fluoro-2-methylphenyl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
CID 17234190
[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87957353

Frequently Asked Questions

What is the IUPAC name of [8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate?
The IUPAC name of [8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate (CID 68559621) is [8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(Cc2cccc(C(F)(F)F)c2)c2c(F)cccc2c1=O.
What is the InChIKey of [8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate?
The InChIKey is BBPHJMSZCHLFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4NO4/c19-13-6-2-5-12-15(13)23(9-14(16(12)24)27-17(25)26)8-10-3-1-4-11(7-10)18(20,21)22/h1-7,9H,8H2,(H,25,26).
What are the key properties of [8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate?
[8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate has a molecular weight of 381.28 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68559621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).