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

C20H17ClF3NO2 — CID 44543498

IUPAC1-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(CNCc2cccc3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16ClN.C2HF3O2/c19-17-9-3-5-14(11-17)12-20-13-16-8-4-7-15-6-1-2-10-18(15)16;3-2(4,5)1(6)7/h1-11,20H,12-13H2;(H,6,7)
InChIKeyQFRGHOPUULIXMJ-UHFFFAOYSA-N
MW395.81 g/mol
LogP5.42
Rot. Bonds4

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

1-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44543498) has the molecular formula C20H17ClF3NO2 and a molecular weight of 395.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID44543498
Molecular FormulaC20H17ClF3NO2
Molecular Weight395.81 g/mol
Exact Mass395.09
IUPAC Name1-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(CNCc2cccc3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16ClN.C2HF3O2/c19-17-9-3-5-14(11-17)12-20-13-16-8-4-7-15-6-1-2-10-18(15)16;3-2(4,5)1(6)7/h1-11,20H,12-13H2;(H,6,7)
InChIKeyQFRGHOPUULIXMJ-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-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (CID 44543498) is 1-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is Clc1cccc(CNCc2cccc3ccccc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is QFRGHOPUULIXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN.C2HF3O2/c19-17-9-3-5-14(11-17)12-20-13-16-8-4-7-15-6-1-2-10-18(15)16;3-2(4,5)1(6)7/h1-11,20H,12-13H2;(H,6,7).
What are the key properties of 1-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
1-(3-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-(3-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44543498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).