4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole

C12H11BrF3N — CID 67468533

IUPAC4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole
SMILESCC(C)n1ccc2c(Br)cc(C(F)(F)F)cc21
InChIInChI=1S/C12H11BrF3N/c1-7(2)17-4-3-9-10(13)5-8(6-11(9)17)12(14,15)16/h3-7H,1-2H3
InChIKeyYIBLMLQVXLELDY-UHFFFAOYSA-N
MW306.13 g/mol
LogP5.00
Rot. Bonds1

About 4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole

4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole (PubChem CID 67468533) has the molecular formula C12H11BrF3N and a molecular weight of 306.13 g/mol. Its IUPAC name is 4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole.

Molecular Properties

Compound Name4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole
PubChem CID67468533
Molecular FormulaC12H11BrF3N
Molecular Weight306.13 g/mol
Exact Mass305.00
IUPAC Name4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole
SMILESCC(C)n1ccc2c(Br)cc(C(F)(F)F)cc21
InChIInChI=1S/C12H11BrF3N/c1-7(2)17-4-3-9-10(13)5-8(6-11(9)17)12(14,15)16/h3-7H,1-2H3
InChIKeyYIBLMLQVXLELDY-UHFFFAOYSA-N
XLogP5.00
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.13
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole?
The IUPAC name of 4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole (CID 67468533) is 4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole.
What is the SMILES notation for 4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole?
The canonical SMILES for 4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole is CC(C)n1ccc2c(Br)cc(C(F)(F)F)cc21.
What is the InChIKey of 4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole?
The InChIKey is YIBLMLQVXLELDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N/c1-7(2)17-4-3-9-10(13)5-8(6-11(9)17)12(14,15)16/h3-7H,1-2H3.
What are the key properties of 4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole?
4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole has a molecular weight of 306.13 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-propan-2-yl-6-(trifluoromethyl)indole is sourced from PubChem (CID 67468533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).