6-(difluoromethoxy)-1-ethylindole-3-carbonitrile

C12H10F2N2O — CID 11557722

IUPAC6-(difluoromethoxy)-1-ethylindole-3-carbonitrile
SMILESCCn1cc(C#N)c2ccc(OC(F)F)cc21
InChIInChI=1S/C12H10F2N2O/c1-2-16-7-8(6-15)10-4-3-9(5-11(10)16)17-12(13)14/h3-5,7,12H,2H2,1H3
InChIKeyKBDWBDGZIVBLOY-UHFFFAOYSA-N
MW236.22 g/mol
LogP3.13
Rot. Bonds3

About 6-(difluoromethoxy)-1-ethylindole-3-carbonitrile

6-(difluoromethoxy)-1-ethylindole-3-carbonitrile (PubChem CID 11557722) has the molecular formula C12H10F2N2O and a molecular weight of 236.22 g/mol. Its IUPAC name is 6-(difluoromethoxy)-1-ethylindole-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-1-ethylindole-3-carbonitrile
PubChem CID11557722
Molecular FormulaC12H10F2N2O
Molecular Weight236.22 g/mol
Exact Mass236.08
IUPAC Name6-(difluoromethoxy)-1-ethylindole-3-carbonitrile
SMILESCCn1cc(C#N)c2ccc(OC(F)F)cc21
InChIInChI=1S/C12H10F2N2O/c1-2-16-7-8(6-15)10-4-3-9(5-11(10)16)17-12(13)14/h3-5,7,12H,2H2,1H3
InChIKeyKBDWBDGZIVBLOY-UHFFFAOYSA-N
XLogP3.13
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-1-ethylindole-3-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-1-ethylindole-3-carbonitrile (CID 11557722) is 6-(difluoromethoxy)-1-ethylindole-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-1-ethylindole-3-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-1-ethylindole-3-carbonitrile is CCn1cc(C#N)c2ccc(OC(F)F)cc21.
What is the InChIKey of 6-(difluoromethoxy)-1-ethylindole-3-carbonitrile?
The InChIKey is KBDWBDGZIVBLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O/c1-2-16-7-8(6-15)10-4-3-9(5-11(10)16)17-12(13)14/h3-5,7,12H,2H2,1H3.
What are the key properties of 6-(difluoromethoxy)-1-ethylindole-3-carbonitrile?
6-(difluoromethoxy)-1-ethylindole-3-carbonitrile has a molecular weight of 236.22 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-1-ethylindole-3-carbonitrile is sourced from PubChem (CID 11557722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).