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

C35H21BrF12N4O2 — CID 157137868

IUPAC2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde
SMILESCc1c2ccc(C=O)cc2nn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.O=Cc1ccc2c(Br)n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1
InChIInChI=1S/C18H12F6N2O.C17H9BrF6N2O/c1-10-14-5-2-11(9-27)6-16(14)25-26(10)8-12-3-4-13(17(19,20)21)7-15(12)18(22,23)24;18-15-12-4-1-9(8-27)5-14(12)25-26(15)7-10-2-3-11(16(19,20)21)6-13(10)17(22,23)24/h2-7,9H,8H2,1H3;1-6,8H,7H2
InChIKeyAJVMNUYTCFTKDQ-UHFFFAOYSA-N
MW837.46 g/mol
LogP10.94
Rot. Bonds6

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

2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde (PubChem CID 157137868) has the molecular formula C35H21BrF12N4O2 and a molecular weight of 837.46 g/mol. Its IUPAC name is 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde.

Molecular Properties

Compound Name2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde
PubChem CID157137868
Molecular FormulaC35H21BrF12N4O2
Molecular Weight837.46 g/mol
Exact Mass836.07
IUPAC Name2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde
SMILESCc1c2ccc(C=O)cc2nn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.O=Cc1ccc2c(Br)n(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1
InChIInChI=1S/C18H12F6N2O.C17H9BrF6N2O/c1-10-14-5-2-11(9-27)6-16(14)25-26(10)8-12-3-4-13(17(19,20)21)7-15(12)18(22,23)24;18-15-12-4-1-9(8-27)5-14(12)25-26(15)7-10-2-3-11(16(19,20)21)6-13(10)17(22,23)24/h2-7,9H,8H2,1H3;1-6,8H,7H2
InChIKeyAJVMNUYTCFTKDQ-UHFFFAOYSA-N
XLogP10.94
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.46
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1,1'-bis(1-methylethyl)(3,3'-bianthra(1,9-cd)pyrazole)-6,6'(1H,1'H)-dione
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[3,3'-Bianthra[1,9-cd]pyrazole]-6,6'(1H,1'H)-dione, 1-methyl-1'-(1-methylethyl)-
CID 117094
1-[3-Bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone
CID 89925465
3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde
CID 149257375
1-[2-[2,4-Bis(trifluoromethyl)phenyl]ethyl]indazole-4-carbaldehyde
CID 149919938
1-[[2,4-Bis(trifluoromethyl)phenyl]methyl]indazole-4-carbaldehyde
CID 152313605
carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one
CID 159493758
1-[3-Bromo-4-iodo-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone
CID 161129163
1-[3-Bromo-1-(3-methoxypropyl)-4-methylindazol-6-yl]ethanone;1-[3-bromo-1-(3-methoxypropyl)-4-(trifluoromethyl)indazol-6-yl]ethanone
CID 161955008
1-[[2,4-Bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde
CID 172685867

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde?
The IUPAC name of 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde (CID 157137868) is 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde.
What is the SMILES notation for 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde?
The canonical SMILES for 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde is Cc1c2ccc(C=O)cc2nn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.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;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde?
The InChIKey is AJVMNUYTCFTKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O.C17H9BrF6N2O/c1-10-14-5-2-11(9-27)6-16(14)25-26(10)8-12-3-4-13(17(19,20)21)7-15(12)18(22,23)24;18-15-12-4-1-9(8-27)5-14(12)25-26(15)7-10-2-3-11(16(19,20)21)6-13(10)17(22,23)24/h2-7,9H,8H2,1H3;1-6,8H,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-methylindazole-6-carbaldehyde?
2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde has a molecular weight of 837.46 g/mol, XLogP of 10.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde is sourced from PubChem (CID 157137868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).