6-nitro-1-[3-(trifluoromethyl)phenyl]indazole

C14H8F3N3O2 — CID 627926

IUPAC6-nitro-1-[3-(trifluoromethyl)phenyl]indazole
SMILESO=[N+]([O-])c1ccc2cnn(-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)10-2-1-3-11(6-10)19-13-7-12(20(21)22)5-4-9(13)8-18-19/h1-8H
InChIKeyPTBMBTPBRSSVLG-UHFFFAOYSA-N
MW307.23 g/mol
LogP3.95
Rot. Bonds2

About 6-nitro-1-[3-(trifluoromethyl)phenyl]indazole

6-nitro-1-[3-(trifluoromethyl)phenyl]indazole (PubChem CID 627926) has the molecular formula C14H8F3N3O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 6-nitro-1-[3-(trifluoromethyl)phenyl]indazole.

Molecular Properties

Compound Name6-nitro-1-[3-(trifluoromethyl)phenyl]indazole
PubChem CID627926
Molecular FormulaC14H8F3N3O2
Molecular Weight307.23 g/mol
Exact Mass307.06
IUPAC Name6-nitro-1-[3-(trifluoromethyl)phenyl]indazole
SMILESO=[N+]([O-])c1ccc2cnn(-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)10-2-1-3-11(6-10)19-13-7-12(20(21)22)5-4-9(13)8-18-19/h1-8H
InChIKeyPTBMBTPBRSSVLG-UHFFFAOYSA-N
XLogP3.95
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-[3-(trifluoromethyl)phenyl]indazole?
The IUPAC name of 6-nitro-1-[3-(trifluoromethyl)phenyl]indazole (CID 627926) is 6-nitro-1-[3-(trifluoromethyl)phenyl]indazole.
What is the SMILES notation for 6-nitro-1-[3-(trifluoromethyl)phenyl]indazole?
The canonical SMILES for 6-nitro-1-[3-(trifluoromethyl)phenyl]indazole is O=[N+]([O-])c1ccc2cnn(-c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 6-nitro-1-[3-(trifluoromethyl)phenyl]indazole?
The InChIKey is PTBMBTPBRSSVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2/c15-14(16,17)10-2-1-3-11(6-10)19-13-7-12(20(21)22)5-4-9(13)8-18-19/h1-8H.
What are the key properties of 6-nitro-1-[3-(trifluoromethyl)phenyl]indazole?
6-nitro-1-[3-(trifluoromethyl)phenyl]indazole has a molecular weight of 307.23 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-[3-(trifluoromethyl)phenyl]indazole is sourced from PubChem (CID 627926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).