2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde

C18H11Cl2F3N2O2 — CID 146494447

IUPAC2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde
SMILESCc1cc(C(F)(F)F)cc2c(C)n(C(=O)c3c(Cl)ccc(C=O)c3Cl)nc12
InChIInChI=1S/C18H11Cl2F3N2O2/c1-8-5-11(18(21,22)23)6-12-9(2)25(24-16(8)12)17(27)14-13(19)4-3-10(7-26)15(14)20/h3-7H,1-2H3
InChIKeyKQWUKIBHLNYXAP-UHFFFAOYSA-N
MW415.20 g/mol
LogP5.48
Rot. Bonds2

About 2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde

2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde (PubChem CID 146494447) has the molecular formula C18H11Cl2F3N2O2 and a molecular weight of 415.20 g/mol. Its IUPAC name is 2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde.

Molecular Properties

Compound Name2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde
PubChem CID146494447
Molecular FormulaC18H11Cl2F3N2O2
Molecular Weight415.20 g/mol
Exact Mass414.01
IUPAC Name2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde
SMILESCc1cc(C(F)(F)F)cc2c(C)n(C(=O)c3c(Cl)ccc(C=O)c3Cl)nc12
InChIInChI=1S/C18H11Cl2F3N2O2/c1-8-5-11(18(21,22)23)6-12-9(2)25(24-16(8)12)17(27)14-13(19)4-3-10(7-26)15(14)20/h3-7H,1-2H3
InChIKeyKQWUKIBHLNYXAP-UHFFFAOYSA-N
XLogP5.48
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde?
The IUPAC name of 2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde (CID 146494447) is 2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde.
What is the SMILES notation for 2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde?
The canonical SMILES for 2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde is Cc1cc(C(F)(F)F)cc2c(C)n(C(=O)c3c(Cl)ccc(C=O)c3Cl)nc12.
What is the InChIKey of 2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde?
The InChIKey is KQWUKIBHLNYXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O2/c1-8-5-11(18(21,22)23)6-12-9(2)25(24-16(8)12)17(27)14-13(19)4-3-10(7-26)15(14)20/h3-7H,1-2H3.
What are the key properties of 2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde?
2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde has a molecular weight of 415.20 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde is sourced from PubChem (CID 146494447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).