1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine

C13H19F2NO2 — CID 79888080

IUPAC1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(OCCOC)c(F)c1
InChIInChI=1S/C13H19F2NO2/c1-3-10(16)6-9-7-11(14)13(12(15)8-9)18-5-4-17-2/h7-8,10H,3-6,16H2,1-2H3
InChIKeyRITXLECIYIFXGE-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.27
Rot. Bonds7

About 1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine

1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine (PubChem CID 79888080) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
PubChem CID79888080
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(OCCOC)c(F)c1
InChIInChI=1S/C13H19F2NO2/c1-3-10(16)6-9-7-11(14)13(12(15)8-9)18-5-4-17-2/h7-8,10H,3-6,16H2,1-2H3
InChIKeyRITXLECIYIFXGE-UHFFFAOYSA-N
XLogP2.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.27
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

1-[4-(2-ethoxyethoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887772
1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 79882804
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
CID 107740015
1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887693
1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine
CID 79887773
1-(4-butan-2-yloxy-3,5-difluorophenyl)butan-2-amine
CID 79887538
1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine
CID 170890061
4-(2-aminobutyl)-2-fluoro-6-methoxyphenol;hydrochloride
CID 170889186
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]butan-2-amine
CID 79882803
1-[3,5-difluoro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 79888395
1-[4-(2-fluoroethoxy)-3,5-dimethylphenyl]butan-2-amine
CID 80695276
1-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]butan-2-amine
CID 79882774

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine (CID 79888080) is 1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine is CCC(N)Cc1cc(F)c(OCCOC)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine?
The InChIKey is RITXLECIYIFXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-3-10(16)6-9-7-11(14)13(12(15)8-9)18-5-4-17-2/h7-8,10H,3-6,16H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine?
1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine has a molecular weight of 259.30 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 79888080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).