3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid

C19H19ClF3N3O2 — CID 68512579

IUPAC3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCNCCC(c1ccccc1)c1ccc2n[nH]c(Cl)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18ClN3.C2HF3O2/c1-19-10-9-14(12-5-3-2-4-6-12)13-7-8-16-15(11-13)17(18)21-20-16;3-2(4,5)1(6)7/h2-8,11,14,19H,9-10H2,1H3,(H,20,21);(H,6,7)
InChIKeyVXBITKQDBHUOFA-UHFFFAOYSA-N
MW413.83 g/mol
LogP4.59
Rot. Bonds5

About 3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid

3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 68512579) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is 3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID68512579
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCNCCC(c1ccccc1)c1ccc2n[nH]c(Cl)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18ClN3.C2HF3O2/c1-19-10-9-14(12-5-3-2-4-6-12)13-7-8-16-15(11-13)17(18)21-20-16;3-2(4,5)1(6)7/h2-8,11,14,19H,9-10H2,1H3,(H,20,21);(H,6,7)
InChIKeyVXBITKQDBHUOFA-UHFFFAOYSA-N
XLogP4.59
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid (CID 68512579) is 3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid is CNCCC(c1ccccc1)c1ccc2n[nH]c(Cl)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VXBITKQDBHUOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3.C2HF3O2/c1-19-10-9-14(12-5-3-2-4-6-12)13-7-8-16-15(11-13)17(18)21-20-16;3-2(4,5)1(6)7/h2-8,11,14,19H,9-10H2,1H3,(H,20,21);(H,6,7).
What are the key properties of 3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid?
3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 413.83 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68512579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).