N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine

C13H19F2NO2 — CID 82007121

IUPACN-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCOCC(F)F)cc1
InChIInChI=1S/C13H19F2NO2/c1-2-16-9-11-3-5-12(6-4-11)18-8-7-17-10-13(14)15/h3-6,13,16H,2,7-10H2,1H3
InChIKeyCRJFEPSIKSDLJN-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.46
Rot. Bonds9

About N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine

N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine (PubChem CID 82007121) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine
PubChem CID82007121
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC NameN-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCOCC(F)F)cc1
InChIInChI=1S/C13H19F2NO2/c1-2-16-9-11-3-5-12(6-4-11)18-8-7-17-10-13(14)15/h3-6,13,16H,2,7-10H2,1H3
InChIKeyCRJFEPSIKSDLJN-UHFFFAOYSA-N
XLogP2.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoroethoxy)-N-[(4-propoxyphenyl)methyl]ethanamine
CID 103081275
N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 82007237
N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine
CID 82959534
N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]ethanamine
CID 114470804
2-[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]acetic acid
CID 82008841
N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513082
N-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 62446407
1-[2-(2-methylpropoxy)ethoxy]-4-propylbenzene
CID 134183971
N-[2-[4-(ethylaminomethyl)phenoxy]ethyl]-N-(2-methoxyethyl)propan-2-amine
CID 82942694
N-[[4-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 60878952
N-[[3-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 82007119
N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 82005147

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine (CID 82007121) is N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine is CCNCc1ccc(OCCOCC(F)F)cc1.
What is the InChIKey of N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine?
The InChIKey is CRJFEPSIKSDLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-2-16-9-11-3-5-12(6-4-11)18-8-7-17-10-13(14)15/h3-6,13,16H,2,7-10H2,1H3.
What are the key properties of N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine?
N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine has a molecular weight of 259.30 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 82007121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).