N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine

C21H20F3NO — CID 141399468

IUPACN-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine
SMILESFc1ccc2c(CCNCc3cccc(OCC(F)F)c3)cccc2c1
InChIInChI=1S/C21H20F3NO/c22-18-7-8-20-16(4-2-5-17(20)12-18)9-10-25-13-15-3-1-6-19(11-15)26-14-21(23)24/h1-8,11-12,21,25H,9-10,13-14H2
InChIKeyZJGAPVOMPBGYTC-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.96
Rot. Bonds8

About N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine

N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine (PubChem CID 141399468) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine
PubChem CID141399468
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC NameN-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine
SMILESFc1ccc2c(CCNCc3cccc(OCC(F)F)c3)cccc2c1
InChIInChI=1S/C21H20F3NO/c22-18-7-8-20-16(4-2-5-17(20)12-18)9-10-25-13-15-3-1-6-19(11-15)26-14-21(23)24/h1-8,11-12,21,25H,9-10,13-14H2
InChIKeyZJGAPVOMPBGYTC-UHFFFAOYSA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine?
The IUPAC name of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine (CID 141399468) is N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine?
The canonical SMILES for N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine is Fc1ccc2c(CCNCc3cccc(OCC(F)F)c3)cccc2c1.
What is the InChIKey of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine?
The InChIKey is ZJGAPVOMPBGYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO/c22-18-7-8-20-16(4-2-5-17(20)12-18)9-10-25-13-15-3-1-6-19(11-15)26-14-21(23)24/h1-8,11-12,21,25H,9-10,13-14H2.
What are the key properties of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine?
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine has a molecular weight of 359.39 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine is sourced from PubChem (CID 141399468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).