6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole

C15H13BrF3N — CID 163282318

IUPAC6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole
SMILESCC1CN(CC(F)(F)F)c2ccc3c(Br)cccc3c21
InChIInChI=1S/C15H13BrF3N/c1-9-7-20(8-15(17,18)19)13-6-5-10-11(14(9)13)3-2-4-12(10)16/h2-6,9H,7-8H2,1H3
InChIKeyPMRUWPDAXYNHCP-UHFFFAOYSA-N
MW344.17 g/mol
LogP5.09
Rot. Bonds1

About 6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole

6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole (PubChem CID 163282318) has the molecular formula C15H13BrF3N and a molecular weight of 344.17 g/mol. Its IUPAC name is 6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole.

Molecular Properties

Compound Name6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole
PubChem CID163282318
Molecular FormulaC15H13BrF3N
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole
SMILESCC1CN(CC(F)(F)F)c2ccc3c(Br)cccc3c21
InChIInChI=1S/C15H13BrF3N/c1-9-7-20(8-15(17,18)19)13-6-5-10-11(14(9)13)3-2-4-12(10)16/h2-6,9H,7-8H2,1H3
InChIKeyPMRUWPDAXYNHCP-UHFFFAOYSA-N
XLogP5.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.17
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole?
The IUPAC name of 6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole (CID 163282318) is 6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole.
What is the SMILES notation for 6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole?
The canonical SMILES for 6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole is CC1CN(CC(F)(F)F)c2ccc3c(Br)cccc3c21.
What is the InChIKey of 6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole?
The InChIKey is PMRUWPDAXYNHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N/c1-9-7-20(8-15(17,18)19)13-6-5-10-11(14(9)13)3-2-4-12(10)16/h2-6,9H,7-8H2,1H3.
What are the key properties of 6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole?
6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole has a molecular weight of 344.17 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzo[e]indole is sourced from PubChem (CID 163282318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).