1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid

C21H20F3NO2 — CID 44543494

IUPAC1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CNCc2cccc3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N.C2HF3O2/c1-15-6-4-7-16(12-15)13-20-14-18-10-5-9-17-8-2-3-11-19(17)18;3-2(4,5)1(6)7/h2-12,20H,13-14H2,1H3;(H,6,7)
InChIKeyGJTCXFYFELBNID-UHFFFAOYSA-N
MW375.39 g/mol
LogP5.07
Rot. Bonds4

About 1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid

1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44543494) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID44543494
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CNCc2cccc3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N.C2HF3O2/c1-15-6-4-7-16(12-15)13-20-14-18-10-5-9-17-8-2-3-11-19(17)18;3-2(4,5)1(6)7/h2-12,20H,13-14H2,1H3;(H,6,7)
InChIKeyGJTCXFYFELBNID-UHFFFAOYSA-N
XLogP5.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (CID 44543494) is 1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is Cc1cccc(CNCc2cccc3ccccc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is GJTCXFYFELBNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N.C2HF3O2/c1-15-6-4-7-16(12-15)13-20-14-18-10-5-9-17-8-2-3-11-19(17)18;3-2(4,5)1(6)7/h2-12,20H,13-14H2,1H3;(H,6,7).
What are the key properties of 1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 375.39 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44543494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).