1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid

C24H26F3NO2 — CID 44543487

IUPAC1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CNCc2cccc3ccccc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N.C2HF3O2/c1-22(2,3)20-13-11-17(12-14-20)15-23-16-19-9-6-8-18-7-4-5-10-21(18)19;3-2(4,5)1(6)7/h4-14,23H,15-16H2,1-3H3;(H,6,7)
InChIKeyIELHXIDWKMHETO-UHFFFAOYSA-N
MW417.47 g/mol
LogP6.06
Rot. Bonds4

About 1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid

1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44543487) has the molecular formula C24H26F3NO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID44543487
Molecular FormulaC24H26F3NO2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CNCc2cccc3ccccc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N.C2HF3O2/c1-22(2,3)20-13-11-17(12-14-20)15-23-16-19-9-6-8-18-7-4-5-10-21(18)19;3-2(4,5)1(6)7/h4-14,23H,15-16H2,1-3H3;(H,6,7)
InChIKeyIELHXIDWKMHETO-UHFFFAOYSA-N
XLogP6.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (CID 44543487) is 1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(CNCc2cccc3ccccc23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is IELHXIDWKMHETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N.C2HF3O2/c1-22(2,3)20-13-11-17(12-14-20)15-23-16-19-9-6-8-18-7-4-5-10-21(18)19;3-2(4,5)1(6)7/h4-14,23H,15-16H2,1-3H3;(H,6,7).
What are the key properties of 1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 417.47 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44543487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).