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

C20H16Cl2F3NO2 — CID 44543496

IUPAC1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(CNCc2cccc3ccccc23)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15Cl2N.C2HF3O2/c19-16-9-8-15(18(20)10-16)12-21-11-14-6-3-5-13-4-1-2-7-17(13)14;3-2(4,5)1(6)7/h1-10,21H,11-12H2;(H,6,7)
InChIKeyKBNDMDZDQSIKFW-UHFFFAOYSA-N
MW430.25 g/mol
LogP6.07
Rot. Bonds4

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

1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44543496) has the molecular formula C20H16Cl2F3NO2 and a molecular weight of 430.25 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID44543496
Molecular FormulaC20H16Cl2F3NO2
Molecular Weight430.25 g/mol
Exact Mass429.05
IUPAC Name1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(CNCc2cccc3ccccc23)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15Cl2N.C2HF3O2/c19-16-9-8-15(18(20)10-16)12-21-11-14-6-3-5-13-4-1-2-7-17(13)14;3-2(4,5)1(6)7/h1-10,21H,11-12H2;(H,6,7)
InChIKeyKBNDMDZDQSIKFW-UHFFFAOYSA-N
XLogP6.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.25
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (CID 44543496) is 1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is Clc1ccc(CNCc2cccc3ccccc23)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is KBNDMDZDQSIKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N.C2HF3O2/c19-16-9-8-15(18(20)10-16)12-21-11-14-6-3-5-13-4-1-2-7-17(13)14;3-2(4,5)1(6)7/h1-10,21H,11-12H2;(H,6,7).
What are the key properties of 1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 430.25 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44543496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).