2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole

C28H18F6N2O2 — CID 87239340

IUPAC2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole
SMILESFC(F)(F)Oc1ccccc1Oc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1
InChIInChI=1S/C28H18F6N2O2/c29-27(30,31)22-13-7-12-21-25(22)35-36(17-18-8-2-1-3-9-18)26(21)19-10-6-11-20(16-19)37-23-14-4-5-15-24(23)38-28(32,33)34/h1-16H,17H2
InChIKeyMVSUTXRTFCAXLD-UHFFFAOYSA-N
MW528.45 g/mol
LogP8.46
Rot. Bonds6

About 2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole

2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole (PubChem CID 87239340) has the molecular formula C28H18F6N2O2 and a molecular weight of 528.45 g/mol. Its IUPAC name is 2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole
PubChem CID87239340
Molecular FormulaC28H18F6N2O2
Molecular Weight528.45 g/mol
Exact Mass528.13
IUPAC Name2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole
SMILESFC(F)(F)Oc1ccccc1Oc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1
InChIInChI=1S/C28H18F6N2O2/c29-27(30,31)22-13-7-12-21-25(22)35-36(17-18-8-2-1-3-9-18)26(21)19-10-6-11-20(16-19)37-23-14-4-5-15-24(23)38-28(32,33)34/h1-16H,17H2
InChIKeyMVSUTXRTFCAXLD-UHFFFAOYSA-N
XLogP8.46
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021169
2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid
CID 67021135
2-benzyl-3-[3-(naphthalen-1-ylmethoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021402
2-benzyl-3-naphthalen-2-yl-7-(trifluoromethyl)indazole
CID 68816801
2-benzyl-3-[3-(naphthalen-2-ylmethoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021220
3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline
CID 11690805
2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021356
2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole
CID 67021206
3-(3-chlorophenyl)-2-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)indazole
CID 67021143
2-[3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]propan-2-ol
CID 67021544
2-[(4-methylphenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
CID 67021408
2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
CID 151243420

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole (CID 87239340) is 2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole is FC(F)(F)Oc1ccccc1Oc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole?
The InChIKey is MVSUTXRTFCAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N2O2/c29-27(30,31)22-13-7-12-21-25(22)35-36(17-18-8-2-1-3-9-18)26(21)19-10-6-11-20(16-19)37-23-14-4-5-15-24(23)38-28(32,33)34/h1-16H,17H2.
What are the key properties of 2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole?
2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole has a molecular weight of 528.45 g/mol, XLogP of 8.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 87239340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).