1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole

C17H13BrF3N — CID 126645022

IUPAC1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole
SMILESCc1cc(Br)cc(-n2cc(C)c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C17H13BrF3N/c1-10-5-13(18)8-14(6-10)22-9-11(2)15-7-12(17(19,20)21)3-4-16(15)22/h3-9H,1-2H3
InChIKeyXJGGGYIRFZHWMC-UHFFFAOYSA-N
MW368.20 g/mol
LogP6.03
Rot. Bonds1

About 1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole

1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole (PubChem CID 126645022) has the molecular formula C17H13BrF3N and a molecular weight of 368.20 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole
PubChem CID126645022
Molecular FormulaC17H13BrF3N
Molecular Weight368.20 g/mol
Exact Mass367.02
IUPAC Name1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole
SMILESCc1cc(Br)cc(-n2cc(C)c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C17H13BrF3N/c1-10-5-13(18)8-14(6-10)22-9-11(2)15-7-12(17(19,20)21)3-4-16(15)22/h3-9H,1-2H3
InChIKeyXJGGGYIRFZHWMC-UHFFFAOYSA-N
XLogP6.03
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.20
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole (CID 126645022) is 1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole is Cc1cc(Br)cc(-n2cc(C)c3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole?
The InChIKey is XJGGGYIRFZHWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N/c1-10-5-13(18)8-14(6-10)22-9-11(2)15-7-12(17(19,20)21)3-4-16(15)22/h3-9H,1-2H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole?
1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole has a molecular weight of 368.20 g/mol, XLogP of 6.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole is sourced from PubChem (CID 126645022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).