3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole

C12H11BrF3N — CID 84644830

IUPAC3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole
SMILESCc1cc(C)c2c(c1)c(Br)c(C(F)(F)F)n2C
InChIInChI=1S/C12H11BrF3N/c1-6-4-7(2)10-8(5-6)9(13)11(17(10)3)12(14,15)16/h4-5H,1-3H3
InChIKeyHONPLAAAEPSOHN-UHFFFAOYSA-N
MW306.13 g/mol
LogP4.58
Rot. Bonds

About 3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole

3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole (PubChem CID 84644830) has the molecular formula C12H11BrF3N and a molecular weight of 306.13 g/mol. Its IUPAC name is 3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole.

Molecular Properties

Compound Name3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole
PubChem CID84644830
Molecular FormulaC12H11BrF3N
Molecular Weight306.13 g/mol
Exact Mass305.00
IUPAC Name3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole
SMILESCc1cc(C)c2c(c1)c(Br)c(C(F)(F)F)n2C
InChIInChI=1S/C12H11BrF3N/c1-6-4-7(2)10-8(5-6)9(13)11(17(10)3)12(14,15)16/h4-5H,1-3H3
InChIKeyHONPLAAAEPSOHN-UHFFFAOYSA-N
XLogP4.58
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole?
The IUPAC name of 3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole (CID 84644830) is 3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole.
What is the SMILES notation for 3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole?
The canonical SMILES for 3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole is Cc1cc(C)c2c(c1)c(Br)c(C(F)(F)F)n2C.
What is the InChIKey of 3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole?
The InChIKey is HONPLAAAEPSOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N/c1-6-4-7(2)10-8(5-6)9(13)11(17(10)3)12(14,15)16/h4-5H,1-3H3.
What are the key properties of 3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole?
3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole has a molecular weight of 306.13 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,5,7-trimethyl-2-(trifluoromethyl)indole is sourced from PubChem (CID 84644830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).