2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde

C17H9BrF6N2O — CID 157137869

IUPAC2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde
SMILESO=Cc1ccc2c(Br)n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1
InChIInChI=1S/C17H9BrF6N2O/c18-15-12-4-1-9(8-27)5-14(12)25-26(15)7-10-2-3-11(16(19,20)21)6-13(10)17(22,23)24/h1-6,8H,7H2
InChIKeyMJWCXWXDWAKGTC-UHFFFAOYSA-N
MW451.16 g/mol
LogP5.70
Rot. Bonds3

About 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde

2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde (PubChem CID 157137869) has the molecular formula C17H9BrF6N2O and a molecular weight of 451.16 g/mol. Its IUPAC name is 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde.

Molecular Properties

Compound Name2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde
PubChem CID157137869
Molecular FormulaC17H9BrF6N2O
Molecular Weight451.16 g/mol
Exact Mass449.98
IUPAC Name2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde
SMILESO=Cc1ccc2c(Br)n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1
InChIInChI=1S/C17H9BrF6N2O/c18-15-12-4-1-9(8-27)5-14(12)25-26(15)7-10-2-3-11(16(19,20)21)6-13(10)17(22,23)24/h1-6,8H,7H2
InChIKeyMJWCXWXDWAKGTC-UHFFFAOYSA-N
XLogP5.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.16
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzaldehyde
CID 11675307
1-[4-(Trifluoromethyl)phenyl]indazole-4-carbaldehyde
CID 57718463
2-[4-(Trifluoromethyl)phenyl]indazole-4-carbaldehyde
CID 57718485
(4-Methylphenyl)-[1-prop-2-enyl-6-(trifluoromethyl)indazol-3-yl]methanone
CID 59430877
3-Bromo-4-fluoro-1-(3-methoxypropyl)indazole-6-carbaldehyde
CID 59494545
1-(3-Methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde
CID 59494602
3-bromo-2-(4-fluorophenyl)-N-methoxy-N-methylindazole-6-carboxamide
CID 60112013
2-[2-Benzyl-7-(trifluoromethyl)indazol-3-yl]benzaldehyde
CID 86094887
1-(2,4-Bis-trifluoromethyl-benzyl)-1H-indazole-5-carbaldehyde
CID 86654538
4-(5-Formyl-indazol-1-ylmethyl)-3-trifluoromethyl-benzonitrile
CID 86654548
1-(4-Bromo-2-trifluoromethyl-benzyl)-1H-indazole-5-carbaldehyde
CID 86654553
1-(2-Bromo-4-trifluoromethyl-benzyl)-1H-indazole-5-carbaldehyde
CID 86654554

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde?
The IUPAC name of 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde (CID 157137869) is 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde.
What is the SMILES notation for 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde?
The canonical SMILES for 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde is O=Cc1ccc2c(Br)n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1.
What is the InChIKey of 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde?
The InChIKey is MJWCXWXDWAKGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF6N2O/c18-15-12-4-1-9(8-27)5-14(12)25-26(15)7-10-2-3-11(16(19,20)21)6-13(10)17(22,23)24/h1-6,8H,7H2.
What are the key properties of 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde?
2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde has a molecular weight of 451.16 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde is sourced from PubChem (CID 157137869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).