1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol

C13H19BrFNO2 — CID 66036830

IUPAC1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
SMILESCOCCNCC(C)(O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFNO2/c1-13(17,9-16-5-6-18-2)8-10-3-4-12(15)11(14)7-10/h3-4,7,16-17H,5-6,8-9H2,1-2H3
InChIKeyXVCBYTRRDCHOQR-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.12
Rot. Bonds7

About 1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol

1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol (PubChem CID 66036830) has the molecular formula C13H19BrFNO2 and a molecular weight of 320.20 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
PubChem CID66036830
Molecular FormulaC13H19BrFNO2
Molecular Weight320.20 g/mol
Exact Mass319.06
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
SMILESCOCCNCC(C)(O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFNO2/c1-13(17,9-16-5-6-18-2)8-10-3-4-12(15)11(14)7-10/h3-4,7,16-17H,5-6,8-9H2,1-2H3
InChIKeyXVCBYTRRDCHOQR-UHFFFAOYSA-N
XLogP2.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.12
H-Bond Donors ≤ 52
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-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66037529
1-(3-bromo-5-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 79711078
1-(4-tert-butylphenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66038264
1-(4-chloro-2-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 114861733
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
5-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79597915
2-[(3,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylpentan-1-amine
CID 82929889
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
1-(2-chloro-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66037305
N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66405427
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 103041084
4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 81022999

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol (CID 66036830) is 1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol is COCCNCC(C)(O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol?
The InChIKey is XVCBYTRRDCHOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2/c1-13(17,9-16-5-6-18-2)8-10-3-4-12(15)11(14)7-10/h3-4,7,16-17H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol?
1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol has a molecular weight of 320.20 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol is sourced from PubChem (CID 66036830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).