2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol

C12H17BrFNO — CID 783443

IUPAC2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol
SMILESCCCN(CCO)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNO/c1-2-5-15(6-7-16)9-10-3-4-12(14)11(13)8-10/h3-4,8,16H,2,5-7,9H2,1H3
InChIKeyUHYCIVZZCRRYBX-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.79
Rot. Bonds6

About 2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol

2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol (PubChem CID 783443) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol
PubChem CID783443
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol
SMILESCCCN(CCO)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNO/c1-2-5-15(6-7-16)9-10-3-4-12(14)11(13)8-10/h3-4,8,16H,2,5-7,9H2,1H3
InChIKeyUHYCIVZZCRRYBX-UHFFFAOYSA-N
XLogP2.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol (CID 783443) is 2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol is CCCN(CCO)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol?
The InChIKey is UHYCIVZZCRRYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-2-5-15(6-7-16)9-10-3-4-12(14)11(13)8-10/h3-4,8,16H,2,5-7,9H2,1H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol?
2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol has a molecular weight of 290.18 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl-propylamino]ethanol is sourced from PubChem (CID 783443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).