2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone

C12H6F7NO — CID 130395850

IUPAC2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone
SMILESCc1cc(F)c2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H6F7NO/c1-4-2-5-7(10(21)12(17,18)19)9(11(14,15)16)20-8(5)6(13)3-4/h2-3,20H,1H3
InChIKeyZDHZESABEUVXJN-UHFFFAOYSA-N
MW313.17 g/mol
LogP4.38
Rot. Bonds1

About 2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone

2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone (PubChem CID 130395850) has the molecular formula C12H6F7NO and a molecular weight of 313.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone
PubChem CID130395850
Molecular FormulaC12H6F7NO
Molecular Weight313.17 g/mol
Exact Mass313.03
IUPAC Name2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone
SMILESCc1cc(F)c2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H6F7NO/c1-4-2-5-7(10(21)12(17,18)19)9(11(14,15)16)20-8(5)6(13)3-4/h2-3,20H,1H3
InChIKeyZDHZESABEUVXJN-UHFFFAOYSA-N
XLogP4.38
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone (CID 130395850) is 2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone is Cc1cc(F)c2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)F)c2c1.
What is the InChIKey of 2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone?
The InChIKey is ZDHZESABEUVXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F7NO/c1-4-2-5-7(10(21)12(17,18)19)9(11(14,15)16)20-8(5)6(13)3-4/h2-3,20H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone?
2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone has a molecular weight of 313.17 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone is sourced from PubChem (CID 130395850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).