3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid

C22H20F3NO5 — CID 19884958

IUPAC3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid
SMILESNC(CCOc1cccc2ccccc12)c1ccccc1C(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C20H18F3NO.C2H2O4/c21-20(22,23)17-10-4-3-9-16(17)18(24)12-13-25-19-11-5-7-14-6-1-2-8-15(14)19;3-1(4)2(5)6/h1-11,18H,12-13,24H2;(H,3,4)(H,5,6)
InChIKeyRRYBQULKCLZTFL-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.48
Rot. Bonds5

About 3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid

3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid (PubChem CID 19884958) has the molecular formula C22H20F3NO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is 3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid
PubChem CID19884958
Molecular FormulaC22H20F3NO5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Name3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid
SMILESNC(CCOc1cccc2ccccc12)c1ccccc1C(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C20H18F3NO.C2H2O4/c21-20(22,23)17-10-4-3-9-16(17)18(24)12-13-25-19-11-5-7-14-6-1-2-8-15(14)19;3-1(4)2(5)6/h1-11,18H,12-13,24H2;(H,3,4)(H,5,6)
InChIKeyRRYBQULKCLZTFL-UHFFFAOYSA-N
XLogP4.48
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid?
The IUPAC name of 3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid (CID 19884958) is 3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid.
What is the SMILES notation for 3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid?
The canonical SMILES for 3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid is NC(CCOc1cccc2ccccc12)c1ccccc1C(F)(F)F.O=C(O)C(=O)O.
What is the InChIKey of 3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid?
The InChIKey is RRYBQULKCLZTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO.C2H2O4/c21-20(22,23)17-10-4-3-9-16(17)18(24)12-13-25-19-11-5-7-14-6-1-2-8-15(14)19;3-1(4)2(5)6/h1-11,18H,12-13,24H2;(H,3,4)(H,5,6).
What are the key properties of 3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid?
3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid has a molecular weight of 435.40 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yloxy-1-[2-(trifluoromethyl)phenyl]propan-1-amine;oxalic acid is sourced from PubChem (CID 19884958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).