3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C16H11ClF4N2O — CID 24953790

IUPAC3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFc1ccc(OCC(F)(F)F)c(Cl)c1Cc1c[nH]c2ncccc12
InChIInChI=1S/C16H11ClF4N2O/c17-14-11(6-9-7-23-15-10(9)2-1-5-22-15)12(18)3-4-13(14)24-8-16(19,20)21/h1-5,7H,6,8H2,(H,22,23)
InChIKeyGEWUGUHMCPKPBZ-UHFFFAOYSA-N
MW358.72 g/mol
LogP4.89
Rot. Bonds4

About 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24953790) has the molecular formula C16H11ClF4N2O and a molecular weight of 358.72 g/mol. Its IUPAC name is 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID24953790
Molecular FormulaC16H11ClF4N2O
Molecular Weight358.72 g/mol
Exact Mass358.05
IUPAC Name3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFc1ccc(OCC(F)(F)F)c(Cl)c1Cc1c[nH]c2ncccc12
InChIInChI=1S/C16H11ClF4N2O/c17-14-11(6-9-7-23-15-10(9)2-1-5-22-15)12(18)3-4-13(14)24-8-16(19,20)21/h1-5,7H,6,8H2,(H,22,23)
InChIKeyGEWUGUHMCPKPBZ-UHFFFAOYSA-N
XLogP4.89
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.72
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 24953790) is 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is Fc1ccc(OCC(F)(F)F)c(Cl)c1Cc1c[nH]c2ncccc12.
What is the InChIKey of 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GEWUGUHMCPKPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N2O/c17-14-11(6-9-7-23-15-10(9)2-1-5-22-15)12(18)3-4-13(14)24-8-16(19,20)21/h1-5,7H,6,8H2,(H,22,23).
What are the key properties of 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 358.72 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24953790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).