1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile

C11H5F3N2O — CID 91689409

IUPAC1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C11H5F3N2O/c12-11(13,14)10(17)16-6-7(5-15)8-3-1-2-4-9(8)16/h1-4,6H
InChIKeySCFNXENIZHVANP-UHFFFAOYSA-N
MW238.17 g/mol
LogP2.72
Rot. Bonds

About 1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile

1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile (PubChem CID 91689409) has the molecular formula C11H5F3N2O and a molecular weight of 238.17 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile
PubChem CID91689409
Molecular FormulaC11H5F3N2O
Molecular Weight238.17 g/mol
Exact Mass238.04
IUPAC Name1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C11H5F3N2O/c12-11(13,14)10(17)16-6-7(5-15)8-3-1-2-4-9(8)16/h1-4,6H
InChIKeySCFNXENIZHVANP-UHFFFAOYSA-N
XLogP2.72
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorobenzoyl)indole-3-carbonitrile
CID 82122318
1-(4-methylbenzoyl)indole-3-carbonitrile
CID 14978069
2,2,2-trifluoro-1-[3-(2-hydroxyethyl)indol-1-yl]ethanone
CID 91714492
1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile
CID 121015352
1-(4-propan-2-ylbenzoyl)indole-3-carbonitrile
CID 91689416
1-(4-ethoxybenzoyl)indole-3-carbonitrile
CID 91689445
1-carbazol-9-yl-2,2,2-trifluoroethanone
CID 13072859
1-(3-propan-2-yloxybenzoyl)indole-3-carbonitrile
CID 90643210
1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile
CID 91689562
1-(4-propoxybenzoyl)indole-3-carbonitrile
CID 91689446
1-[5-(3,5-dichlorophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689506
(Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid
CID 170309385

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile (CID 91689409) is 1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile is N#Cc1cn(C(=O)C(F)(F)F)c2ccccc12.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile?
The InChIKey is SCFNXENIZHVANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2O/c12-11(13,14)10(17)16-6-7(5-15)8-3-1-2-4-9(8)16/h1-4,6H.
What are the key properties of 1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile?
1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile has a molecular weight of 238.17 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile is sourced from PubChem (CID 91689409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).