1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole

C16H13F3N2O2 — CID 153407608

IUPAC1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole
SMILESCn1nc(COc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C16H13F3N2O2/c1-21-15-5-3-2-4-13(15)14(20-21)10-22-11-6-8-12(9-7-11)23-16(17,18)19/h2-9H,10H2,1H3
InChIKeyBAUSLTINLTVLPD-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.05
Rot. Bonds4

About 1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole

1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole (PubChem CID 153407608) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole.

Molecular Properties

Compound Name1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole
PubChem CID153407608
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole
SMILESCn1nc(COc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C16H13F3N2O2/c1-21-15-5-3-2-4-13(15)14(20-21)10-22-11-6-8-12(9-7-11)23-16(17,18)19/h2-9H,10H2,1H3
InChIKeyBAUSLTINLTVLPD-UHFFFAOYSA-N
XLogP4.05
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole?
The IUPAC name of 1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole (CID 153407608) is 1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole.
What is the SMILES notation for 1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole?
The canonical SMILES for 1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole is Cn1nc(COc2ccc(OC(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole?
The InChIKey is BAUSLTINLTVLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-21-15-5-3-2-4-13(15)14(20-21)10-22-11-6-8-12(9-7-11)23-16(17,18)19/h2-9H,10H2,1H3.
What are the key properties of 1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole?
1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole has a molecular weight of 322.29 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(trifluoromethoxy)phenoxy]methyl]indazole is sourced from PubChem (CID 153407608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).