2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol

C13H19BrFNO3 — CID 122143727

IUPAC2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol
SMILESCOC(CN(CCO)Cc1cc(Br)ccc1F)OC
InChIInChI=1S/C13H19BrFNO3/c1-18-13(19-2)9-16(5-6-17)8-10-7-11(14)3-4-12(10)15/h3-4,7,13,17H,5-6,8-9H2,1-2H3
InChIKeyHGVOTOPFPOIWOX-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.00
Rot. Bonds8

About 2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol

2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol (PubChem CID 122143727) has the molecular formula C13H19BrFNO3 and a molecular weight of 336.20 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol
PubChem CID122143727
Molecular FormulaC13H19BrFNO3
Molecular Weight336.20 g/mol
Exact Mass335.05
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol
SMILESCOC(CN(CCO)Cc1cc(Br)ccc1F)OC
InChIInChI=1S/C13H19BrFNO3/c1-18-13(19-2)9-16(5-6-17)8-10-7-11(14)3-4-12(10)15/h3-4,7,13,17H,5-6,8-9H2,1-2H3
InChIKeyHGVOTOPFPOIWOX-UHFFFAOYSA-N
XLogP2.00
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
2-[(5-bromo-2-methoxyphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 30983525
2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 110932126
2-[(5-bromo-2-fluorophenyl)methyl-[(2,6-dichloro-4-pyridinyl)methyl]amino]ethanol
CID 56509114
3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-ethylpropanamide
CID 110932129
N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethyl)ethanesulfonamide
CID 111439949
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine
CID 80672475
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 80670345
2-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250941
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide
CID 56508986
2-(5-bromo-2-fluorophenyl)-1-(1-methoxycyclobutyl)ethanol
CID 116710491

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol (CID 122143727) is 2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol is COC(CN(CCO)Cc1cc(Br)ccc1F)OC.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol?
The InChIKey is HGVOTOPFPOIWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO3/c1-18-13(19-2)9-16(5-6-17)8-10-7-11(14)3-4-12(10)15/h3-4,7,13,17H,5-6,8-9H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol?
2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol has a molecular weight of 336.20 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol is sourced from PubChem (CID 122143727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).