6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile

C12H9F3N2O2 — CID 141298751

IUPAC6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile
SMILESN#Cc1cn(CCO)c2cc(OC(F)F)c(F)cc12
InChIInChI=1S/C12H9F3N2O2/c13-9-3-8-7(5-16)6-17(1-2-18)10(8)4-11(9)19-12(14)15/h3-4,6,12,18H,1-2H2
InChIKeyTUTHCSCEEHHGGQ-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.25
Rot. Bonds4

About 6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile

6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile (PubChem CID 141298751) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile
PubChem CID141298751
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile
SMILESN#Cc1cn(CCO)c2cc(OC(F)F)c(F)cc12
InChIInChI=1S/C12H9F3N2O2/c13-9-3-8-7(5-16)6-17(1-2-18)10(8)4-11(9)19-12(14)15/h3-4,6,12,18H,1-2H2
InChIKeyTUTHCSCEEHHGGQ-UHFFFAOYSA-N
XLogP2.25
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile (CID 141298751) is 6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile is N#Cc1cn(CCO)c2cc(OC(F)F)c(F)cc12.
What is the InChIKey of 6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile?
The InChIKey is TUTHCSCEEHHGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-9-3-8-7(5-16)6-17(1-2-18)10(8)4-11(9)19-12(14)15/h3-4,6,12,18H,1-2H2.
What are the key properties of 6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile?
6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile has a molecular weight of 270.21 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-5-fluoro-1-(2-hydroxyethyl)indole-3-carbonitrile is sourced from PubChem (CID 141298751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).