4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine

C14H20F3NO2 — CID 103149423

IUPAC4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
SMILESCNC(CCOCC(F)F)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C14H20F3NO2/c1-18-11(5-6-20-9-14(16)17)7-10-3-4-13(19-2)12(15)8-10/h3-4,8,11,14,18H,5-7,9H2,1-2H3
InChIKeyAGAQXTXKGPZALN-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.64
Rot. Bonds9

About 4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine

4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine (PubChem CID 103149423) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
PubChem CID103149423
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
SMILESCNC(CCOCC(F)F)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C14H20F3NO2/c1-18-11(5-6-20-9-14(16)17)7-10-3-4-13(19-2)12(15)8-10/h3-4,8,11,14,18H,5-7,9H2,1-2H3
InChIKeyAGAQXTXKGPZALN-UHFFFAOYSA-N
XLogP2.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.64
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

4-ethoxy-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 105122208
1-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-N-methylpropan-2-amine
CID 62600154
4-cyclohexyl-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 115829566
4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine
CID 103149150
1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149747
1-(3-fluoro-4-methoxyphenyl)-4-propoxy-N-propylbutan-2-amine
CID 105122233
N-ethyl-1-(3-fluoro-4-methoxyphenyl)-4-(2-methoxyethoxy)butan-2-amine
CID 102928394
1-(3-chlorophenyl)-3-(3-fluoro-4-methoxyphenyl)-N-methylpropan-2-amine
CID 62600121
1-(3-fluoro-4-methoxyphenyl)-N-methyl-3-phenylsulfanylpropan-2-amine
CID 65142128
1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149314
1-(3-fluoro-4-methoxyphenyl)-N-methyl-3-(oxolan-3-yl)propan-2-amine
CID 103987074
1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149153

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine (CID 103149423) is 4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine is CNC(CCOCC(F)F)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine?
The InChIKey is AGAQXTXKGPZALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-18-11(5-6-20-9-14(16)17)7-10-3-4-13(19-2)12(15)8-10/h3-4,8,11,14,18H,5-7,9H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine?
4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine has a molecular weight of 291.31 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine is sourced from PubChem (CID 103149423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).