4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine

C9H6ClF3N4O2 — CID 146451167

IUPAC4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine
SMILESNc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C9H6ClF3N4O2/c10-4-1-2-5(17(18)19)7-6(4)8(14)15-16(7)3-9(11,12)13/h1-2H,3H2,(H2,14,15)
InChIKeyZCAGPOLJGQCYKJ-UHFFFAOYSA-N
MW294.62 g/mol
LogP2.74
Rot. Bonds2

About 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine

4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine (PubChem CID 146451167) has the molecular formula C9H6ClF3N4O2 and a molecular weight of 294.62 g/mol. Its IUPAC name is 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine.

Molecular Properties

Compound Name4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine
PubChem CID146451167
Molecular FormulaC9H6ClF3N4O2
Molecular Weight294.62 g/mol
Exact Mass294.01
IUPAC Name4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine
SMILESNc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C9H6ClF3N4O2/c10-4-1-2-5(17(18)19)7-6(4)8(14)15-16(7)3-9(11,12)13/h1-2H,3H2,(H2,14,15)
InChIKeyZCAGPOLJGQCYKJ-UHFFFAOYSA-N
XLogP2.74
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.62
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine?
The IUPAC name of 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine (CID 146451167) is 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine.
What is the SMILES notation for 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine?
The canonical SMILES for 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine is Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.
What is the InChIKey of 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine?
The InChIKey is ZCAGPOLJGQCYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N4O2/c10-4-1-2-5(17(18)19)7-6(4)8(14)15-16(7)3-9(11,12)13/h1-2H,3H2,(H2,14,15).
What are the key properties of 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine?
4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine has a molecular weight of 294.62 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine is sourced from PubChem (CID 146451167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).