1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde

C16H10BrF3N2O — CID 86654553

IUPAC1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
SMILESO=Cc1ccc2c(cnn2Cc2ccc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C16H10BrF3N2O/c17-13-3-2-11(14(6-13)16(18,19)20)8-22-15-4-1-10(9-23)5-12(15)7-21-22/h1-7,9H,8H2
InChIKeyUXEFBADAUXNNIE-UHFFFAOYSA-N
MW383.17 g/mol
LogP4.68
Rot. Bonds3

About 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde

1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde (PubChem CID 86654553) has the molecular formula C16H10BrF3N2O and a molecular weight of 383.17 g/mol. Its IUPAC name is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
PubChem CID86654553
Molecular FormulaC16H10BrF3N2O
Molecular Weight383.17 g/mol
Exact Mass381.99
IUPAC Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
SMILESO=Cc1ccc2c(cnn2Cc2ccc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C16H10BrF3N2O/c17-13-3-2-11(14(6-13)16(18,19)20)8-22-15-4-1-10(9-23)5-12(15)7-21-22/h1-7,9H,8H2
InChIKeyUXEFBADAUXNNIE-UHFFFAOYSA-N
XLogP4.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde (CID 86654553) is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde.
What is the SMILES notation for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The canonical SMILES for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde is O=Cc1ccc2c(cnn2Cc2ccc(Br)cc2C(F)(F)F)c1.
What is the InChIKey of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The InChIKey is UXEFBADAUXNNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O/c17-13-3-2-11(14(6-13)16(18,19)20)8-22-15-4-1-10(9-23)5-12(15)7-21-22/h1-7,9H,8H2.
What are the key properties of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde has a molecular weight of 383.17 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde is sourced from PubChem (CID 86654553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).