2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid

C17H9Cl2F5N2O2 — CID 118105305

IUPAC2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1ccc2c(C(F)(F)F)nn(Cc3c(Cl)cccc3Cl)c2c1
InChIInChI=1S/C17H9Cl2F5N2O2/c18-11-2-1-3-12(19)10(11)7-26-13-6-8(16(20,21)15(27)28)4-5-9(13)14(25-26)17(22,23)24/h1-6H,7H2,(H,27,28)
InChIKeyJBVMXLKNVUMCOS-UHFFFAOYSA-N
MW439.17 g/mol
LogP5.59
Rot. Bonds4

About 2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid

2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid (PubChem CID 118105305) has the molecular formula C17H9Cl2F5N2O2 and a molecular weight of 439.17 g/mol. Its IUPAC name is 2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid
PubChem CID118105305
Molecular FormulaC17H9Cl2F5N2O2
Molecular Weight439.17 g/mol
Exact Mass438.00
IUPAC Name2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1ccc2c(C(F)(F)F)nn(Cc3c(Cl)cccc3Cl)c2c1
InChIInChI=1S/C17H9Cl2F5N2O2/c18-11-2-1-3-12(19)10(11)7-26-13-6-8(16(20,21)15(27)28)4-5-9(13)14(25-26)17(22,23)24/h1-6H,7H2,(H,27,28)
InChIKeyJBVMXLKNVUMCOS-UHFFFAOYSA-N
XLogP5.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.17
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid (CID 118105305) is 2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1ccc2c(C(F)(F)F)nn(Cc3c(Cl)cccc3Cl)c2c1.
What is the InChIKey of 2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid?
The InChIKey is JBVMXLKNVUMCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F5N2O2/c18-11-2-1-3-12(19)10(11)7-26-13-6-8(16(20,21)15(27)28)4-5-9(13)14(25-26)17(22,23)24/h1-6H,7H2,(H,27,28).
What are the key properties of 2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid?
2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid has a molecular weight of 439.17 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-dichlorophenyl)methyl]-3-(trifluoromethyl)indazol-6-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 118105305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).