N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid

C20H16F5NO2 — CID 44543503

IUPACN-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(F)c(CNCc2cccc3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15F2N.C2HF3O2/c19-16-8-9-18(20)15(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)
InChIKeyCHPOUUSBCJRRHT-UHFFFAOYSA-N
MW397.34 g/mol
LogP5.04
Rot. Bonds4

About N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid

N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44543503) has the molecular formula C20H16F5NO2 and a molecular weight of 397.34 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID44543503
Molecular FormulaC20H16F5NO2
Molecular Weight397.34 g/mol
Exact Mass397.11
IUPAC NameN-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(F)c(CNCc2cccc3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15F2N.C2HF3O2/c19-16-8-9-18(20)15(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)
InChIKeyCHPOUUSBCJRRHT-UHFFFAOYSA-N
XLogP5.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.34
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid (CID 44543503) is N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid is Fc1ccc(F)c(CNCc2cccc3ccccc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is CHPOUUSBCJRRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N.C2HF3O2/c19-16-8-9-18(20)15(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 N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid?
N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 397.34 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44543503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).