1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole

C18H11F5N6 — CID 68909975

IUPAC1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole
SMILESFc1ccc(Cn2nc(/C=C/c3nn[nH]n3)c3ccc(C(F)(F)F)cc32)c(F)c1
InChIInChI=1S/C18H11F5N6/c19-12-3-1-10(14(20)8-12)9-29-16-7-11(18(21,22)23)2-4-13(16)15(26-29)5-6-17-24-27-28-25-17/h1-8H,9H2,(H,24,25,27,28)/b6-5+
InChIKeyIWFJWCQLDBCWEJ-AATRIKPKSA-N
MW406.32 g/mol
LogP4.07
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole

1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole (PubChem CID 68909975) has the molecular formula C18H11F5N6 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole
PubChem CID68909975
Molecular FormulaC18H11F5N6
Molecular Weight406.32 g/mol
Exact Mass406.10
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole
SMILESFc1ccc(Cn2nc(/C=C/c3nn[nH]n3)c3ccc(C(F)(F)F)cc32)c(F)c1
InChIInChI=1S/C18H11F5N6/c19-12-3-1-10(14(20)8-12)9-29-16-7-11(18(21,22)23)2-4-13(16)15(26-29)5-6-17-24-27-28-25-17/h1-8H,9H2,(H,24,25,27,28)/b6-5+
InChIKeyIWFJWCQLDBCWEJ-AATRIKPKSA-N
XLogP4.07
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole (CID 68909975) is 1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole is Fc1ccc(Cn2nc(/C=C/c3nn[nH]n3)c3ccc(C(F)(F)F)cc32)c(F)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole?
The InChIKey is IWFJWCQLDBCWEJ-AATRIKPKSA-N. The full InChI is InChI=1S/C18H11F5N6/c19-12-3-1-10(14(20)8-12)9-29-16-7-11(18(21,22)23)2-4-13(16)15(26-29)5-6-17-24-27-28-25-17/h1-8H,9H2,(H,24,25,27,28)/b6-5+.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole?
1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole has a molecular weight of 406.32 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-6-(trifluoromethyl)indazole is sourced from PubChem (CID 68909975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).