1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile

C12H9F3N2O — CID 114015820

IUPAC1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile
SMILESN#Cc1cccc2c1ccn2CCOC(F)(F)F
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)18-7-6-17-5-4-10-9(8-16)2-1-3-11(10)17/h1-5H,6-7H2
InChIKeyHNPGPPGXTLVQBZ-UHFFFAOYSA-N
MW254.21 g/mol
LogP3.05
Rot. Bonds3

About 1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile

1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile (PubChem CID 114015820) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile
PubChem CID114015820
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile
SMILESN#Cc1cccc2c1ccn2CCOC(F)(F)F
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)18-7-6-17-5-4-10-9(8-16)2-1-3-11(10)17/h1-5H,6-7H2
InChIKeyHNPGPPGXTLVQBZ-UHFFFAOYSA-N
XLogP3.05
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile?
The IUPAC name of 1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile (CID 114015820) is 1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile?
The canonical SMILES for 1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile is N#Cc1cccc2c1ccn2CCOC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile?
The InChIKey is HNPGPPGXTLVQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-12(14,15)18-7-6-17-5-4-10-9(8-16)2-1-3-11(10)17/h1-5H,6-7H2.
What are the key properties of 1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile?
1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile has a molecular weight of 254.21 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)ethyl]indole-4-carbonitrile is sourced from PubChem (CID 114015820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).