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

C20H17ClF3NO2 — CID 44543495

IUPAC1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(CNCc2cccc3ccccc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16ClN.C2HF3O2/c19-17-10-8-14(9-11-17)12-20-13-16-6-3-5-15-4-1-2-7-18(15)16;3-2(4,5)1(6)7/h1-11,20H,12-13H2;(H,6,7)
InChIKeyGESWKKZKRMBPLE-UHFFFAOYSA-N
MW395.81 g/mol
LogP5.42
Rot. Bonds4

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

1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44543495) has the molecular formula C20H17ClF3NO2 and a molecular weight of 395.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID44543495
Molecular FormulaC20H17ClF3NO2
Molecular Weight395.81 g/mol
Exact Mass395.09
IUPAC Name1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(CNCc2cccc3ccccc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16ClN.C2HF3O2/c19-17-10-8-14(9-11-17)12-20-13-16-6-3-5-15-4-1-2-7-18(15)16;3-2(4,5)1(6)7/h1-11,20H,12-13H2;(H,6,7)
InChIKeyGESWKKZKRMBPLE-UHFFFAOYSA-N
XLogP5.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.81
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (CID 44543495) is 1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is Clc1ccc(CNCc2cccc3ccccc23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is GESWKKZKRMBPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN.C2HF3O2/c19-17-10-8-14(9-11-17)12-20-13-16-6-3-5-15-4-1-2-7-18(15)16;3-2(4,5)1(6)7/h1-11,20H,12-13H2;(H,6,7).
What are the key properties of 1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 395.81 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44543495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).