1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine

C15H22BrF2NO2 — CID 103149747

IUPAC1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
SMILESCCNC(CCOCC(F)F)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrF2NO2/c1-3-19-12(6-7-21-10-15(17)18)8-11-4-5-14(20-2)13(16)9-11/h4-5,9,12,15,19H,3,6-8,10H2,1-2H3
InChIKeyACBXEEXUPOOVHZ-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.65
Rot. Bonds10

About 1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine

1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine (PubChem CID 103149747) has the molecular formula C15H22BrF2NO2 and a molecular weight of 366.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
PubChem CID103149747
Molecular FormulaC15H22BrF2NO2
Molecular Weight366.25 g/mol
Exact Mass365.08
IUPAC Name1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
SMILESCCNC(CCOCC(F)F)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrF2NO2/c1-3-19-12(6-7-21-10-15(17)18)8-11-4-5-14(20-2)13(16)9-11/h4-5,9,12,15,19H,3,6-8,10H2,1-2H3
InChIKeyACBXEEXUPOOVHZ-UHFFFAOYSA-N
XLogP3.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.65
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-(3-bromo-4-methoxyphenyl)-N-ethylhexan-2-amine
CID 79405562
4-(2,2-difluoroethoxy)-N-ethyl-1-(3-methoxyphenyl)butan-2-amine
CID 103149560
1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149649
N-ethyl-1-(3-fluoro-4-methoxyphenyl)-4-(2-methoxyethoxy)butan-2-amine
CID 102928394
4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 103149423
4-(2,2-difluoroethoxy)-1-(3,5-difluorophenyl)-N-ethylbutan-2-amine
CID 103149509
1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
CID 116661813
2-bromo-4-(2,2-difluoroethoxymethyl)-1-methoxybenzene
CID 82006553
1-(3-bromo-4-methoxyphenyl)-3-cyclopentyl-N-ethylpropan-2-amine
CID 115817876
4-ethoxy-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 105122208
1-(3-fluoro-4-methoxyphenyl)-4-propoxy-N-propylbutan-2-amine
CID 105122233
1-(3-bromo-4-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-2-amine
CID 115817955

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine (CID 103149747) is 1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine is CCNC(CCOCC(F)F)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The InChIKey is ACBXEEXUPOOVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2NO2/c1-3-19-12(6-7-21-10-15(17)18)8-11-4-5-14(20-2)13(16)9-11/h4-5,9,12,15,19H,3,6-8,10H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine has a molecular weight of 366.25 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine is sourced from PubChem (CID 103149747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).