[6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate

C18H11ClF3NO3 — CID 122684421

IUPAC[6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1c(CC(F)(F)F)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C18H11ClF3NO3/c19-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)16(26-17(24)25)14(23-13)9-18(20,21)22/h1-8H,9H2,(H,24,25)
InChIKeyQKLHLOONQXENFC-UHFFFAOYSA-N
MW381.74 g/mol
LogP5.72
Rot. Bonds3

About [6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate

[6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate (PubChem CID 122684421) has the molecular formula C18H11ClF3NO3 and a molecular weight of 381.74 g/mol. Its IUPAC name is [6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate
PubChem CID122684421
Molecular FormulaC18H11ClF3NO3
Molecular Weight381.74 g/mol
Exact Mass381.04
IUPAC Name[6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1c(CC(F)(F)F)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C18H11ClF3NO3/c19-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)16(26-17(24)25)14(23-13)9-18(20,21)22/h1-8H,9H2,(H,24,25)
InChIKeyQKLHLOONQXENFC-UHFFFAOYSA-N
XLogP5.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.74
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate (CID 122684421) is [6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate is O=C(O)Oc1c(CC(F)(F)F)nc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of [6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate?
The InChIKey is QKLHLOONQXENFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NO3/c19-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)16(26-17(24)25)14(23-13)9-18(20,21)22/h1-8H,9H2,(H,24,25).
What are the key properties of [6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate?
[6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate has a molecular weight of 381.74 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 122684421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).