6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine

C17H15ClF3N3 — CID 10066676

IUPAC6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine
SMILESFC(F)(F)CCCNc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIInChI=1S/C17H15ClF3N3/c18-14-10-15-13(9-12(14)11-5-2-1-3-6-11)16(24-23-15)22-8-4-7-17(19,20)21/h1-3,5-6,9-10H,4,7-8H2,(H2,22,23,24)
InChIKeyDGBACHDOZOUUOF-UHFFFAOYSA-N
MW353.78 g/mol
LogP5.64
Rot. Bonds5

About 6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine

6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine (PubChem CID 10066676) has the molecular formula C17H15ClF3N3 and a molecular weight of 353.78 g/mol. Its IUPAC name is 6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine.

Molecular Properties

Compound Name6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine
PubChem CID10066676
Molecular FormulaC17H15ClF3N3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC Name6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine
SMILESFC(F)(F)CCCNc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIInChI=1S/C17H15ClF3N3/c18-14-10-15-13(9-12(14)11-5-2-1-3-6-11)16(24-23-15)22-8-4-7-17(19,20)21/h1-3,5-6,9-10H,4,7-8H2,(H2,22,23,24)
InChIKeyDGBACHDOZOUUOF-UHFFFAOYSA-N
XLogP5.64
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.78
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine?
The IUPAC name of 6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine (CID 10066676) is 6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine.
What is the SMILES notation for 6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine?
The canonical SMILES for 6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine is FC(F)(F)CCCNc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12.
What is the InChIKey of 6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine?
The InChIKey is DGBACHDOZOUUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3/c18-14-10-15-13(9-12(14)11-5-2-1-3-6-11)16(24-23-15)22-8-4-7-17(19,20)21/h1-3,5-6,9-10H,4,7-8H2,(H2,22,23,24).
What are the key properties of 6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine?
6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine has a molecular weight of 353.78 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-phenyl-N-(4,4,4-trifluorobutyl)-1H-indazol-3-amine is sourced from PubChem (CID 10066676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).