3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole

C21H12ClF5N2 — CID 87240411

IUPAC3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole
SMILESFc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C21H12ClF5N2/c22-14-4-1-3-12(9-14)20-16-5-2-6-17(21(25,26)27)19(16)28-29(20)11-13-7-8-15(23)10-18(13)24/h1-10H,11H2
InChIKeyCDKZWKIMSALHNJ-UHFFFAOYSA-N
MW422.78 g/mol
LogP6.70
Rot. Bonds3

About 3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole

3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole (PubChem CID 87240411) has the molecular formula C21H12ClF5N2 and a molecular weight of 422.78 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole
PubChem CID87240411
Molecular FormulaC21H12ClF5N2
Molecular Weight422.78 g/mol
Exact Mass422.06
IUPAC Name3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole
SMILESFc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C21H12ClF5N2/c22-14-4-1-3-12(9-14)20-16-5-2-6-17(21(25,26)27)19(16)28-29(20)11-13-7-8-15(23)10-18(13)24/h1-10H,11H2
InChIKeyCDKZWKIMSALHNJ-UHFFFAOYSA-N
XLogP6.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.78
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole (CID 87240411) is 3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole is Fc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole?
The InChIKey is CDKZWKIMSALHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF5N2/c22-14-4-1-3-12(9-14)20-16-5-2-6-17(21(25,26)27)19(16)28-29(20)11-13-7-8-15(23)10-18(13)24/h1-10H,11H2.
What are the key properties of 3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole?
3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole has a molecular weight of 422.78 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 87240411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).