5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole

C16H11BrClF3N2 — CID 90307677

IUPAC5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole
SMILESCc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(Br)cc12
InChIInChI=1S/C16H11BrClF3N2/c1-9-13-6-11(17)3-5-15(13)23(22-9)8-10-2-4-12(18)7-14(10)16(19,20)21/h2-7H,8H2,1H3
InChIKeyZAXHBJMBXJXLSW-UHFFFAOYSA-N
MW403.63 g/mol
LogP5.83
Rot. Bonds2

About 5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole

5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole (PubChem CID 90307677) has the molecular formula C16H11BrClF3N2 and a molecular weight of 403.63 g/mol. Its IUPAC name is 5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole.

Molecular Properties

Compound Name5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole
PubChem CID90307677
Molecular FormulaC16H11BrClF3N2
Molecular Weight403.63 g/mol
Exact Mass401.97
IUPAC Name5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole
SMILESCc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(Br)cc12
InChIInChI=1S/C16H11BrClF3N2/c1-9-13-6-11(17)3-5-15(13)23(22-9)8-10-2-4-12(18)7-14(10)16(19,20)21/h2-7H,8H2,1H3
InChIKeyZAXHBJMBXJXLSW-UHFFFAOYSA-N
XLogP5.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole?
The IUPAC name of 5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole (CID 90307677) is 5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole.
What is the SMILES notation for 5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole?
The canonical SMILES for 5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole is Cc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole?
The InChIKey is ZAXHBJMBXJXLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF3N2/c1-9-13-6-11(17)3-5-15(13)23(22-9)8-10-2-4-12(18)7-14(10)16(19,20)21/h2-7H,8H2,1H3.
What are the key properties of 5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole?
5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole has a molecular weight of 403.63 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazole is sourced from PubChem (CID 90307677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).