N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine

C22H17F4N3 — CID 59437304

IUPACN-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine
SMILESFc1ccc(-n2ncc3cc(C(NCc4ccccc4)C(F)(F)F)ccc32)cc1
InChIInChI=1S/C22H17F4N3/c23-18-7-9-19(10-8-18)29-20-11-6-16(12-17(20)14-28-29)21(22(24,25)26)27-13-15-4-2-1-3-5-15/h1-12,14,21,27H,13H2
InChIKeyLRHPXSMECQUFSZ-UHFFFAOYSA-N
MW399.39 g/mol
LogP5.56
Rot. Bonds5

About N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine

N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine (PubChem CID 59437304) has the molecular formula C22H17F4N3 and a molecular weight of 399.39 g/mol. Its IUPAC name is N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine
PubChem CID59437304
Molecular FormulaC22H17F4N3
Molecular Weight399.39 g/mol
Exact Mass399.14
IUPAC NameN-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine
SMILESFc1ccc(-n2ncc3cc(C(NCc4ccccc4)C(F)(F)F)ccc32)cc1
InChIInChI=1S/C22H17F4N3/c23-18-7-9-19(10-8-18)29-20-11-6-16(12-17(20)14-28-29)21(22(24,25)26)27-13-15-4-2-1-3-5-15/h1-12,14,21,27H,13H2
InChIKeyLRHPXSMECQUFSZ-UHFFFAOYSA-N
XLogP5.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.39
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine?
The IUPAC name of N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine (CID 59437304) is N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine.
What is the SMILES notation for N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine?
The canonical SMILES for N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine is Fc1ccc(-n2ncc3cc(C(NCc4ccccc4)C(F)(F)F)ccc32)cc1.
What is the InChIKey of N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine?
The InChIKey is LRHPXSMECQUFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3/c23-18-7-9-19(10-8-18)29-20-11-6-16(12-17(20)14-28-29)21(22(24,25)26)27-13-15-4-2-1-3-5-15/h1-12,14,21,27H,13H2.
What are the key properties of N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine?
N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine has a molecular weight of 399.39 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine is sourced from PubChem (CID 59437304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).