2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol

C12H12F3NO — CID 21099175

IUPAC2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol
SMILESCC12C=CC(C(F)(F)F)=CC1=NC=C2CCO
InChIInChI=1S/C12H12F3NO/c1-11-4-2-8(12(13,14)15)6-10(11)16-7-9(11)3-5-17/h2,4,6-7,17H,3,5H2,1H3
InChIKeyITGDDGPHFFMWJV-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.77
Rot. Bonds2

About 2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol

2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol (PubChem CID 21099175) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol.

Molecular Properties

Compound Name2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol
PubChem CID21099175
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol
SMILESCC12C=CC(C(F)(F)F)=CC1=NC=C2CCO
InChIInChI=1S/C12H12F3NO/c1-11-4-2-8(12(13,14)15)6-10(11)16-7-9(11)3-5-17/h2,4,6-7,17H,3,5H2,1H3
InChIKeyITGDDGPHFFMWJV-UHFFFAOYSA-N
XLogP2.77
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol?
The IUPAC name of 2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol (CID 21099175) is 2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol.
What is the SMILES notation for 2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol?
The canonical SMILES for 2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol is CC12C=CC(C(F)(F)F)=CC1=NC=C2CCO.
What is the InChIKey of 2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol?
The InChIKey is ITGDDGPHFFMWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-11-4-2-8(12(13,14)15)6-10(11)16-7-9(11)3-5-17/h2,4,6-7,17H,3,5H2,1H3.
What are the key properties of 2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol?
2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol has a molecular weight of 243.23 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a-methyl-6-(trifluoromethyl)indol-3-yl]ethanol is sourced from PubChem (CID 21099175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).