4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol

C17H19BrFNO2 — CID 143088689

IUPAC4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol
SMILESNCCCC(O)(c1ccc(F)cc1)c1ccc(Br)cc1CO
InChIInChI=1S/C17H19BrFNO2/c18-14-4-7-16(12(10-14)11-21)17(22,8-1-9-20)13-2-5-15(19)6-3-13/h2-7,10,21-22H,1,8-9,11,20H2
InChIKeyJDSXYLTYNSOZDU-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.06
Rot. Bonds6

About 4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol

4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 143088689) has the molecular formula C17H19BrFNO2 and a molecular weight of 368.25 g/mol. Its IUPAC name is 4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol
PubChem CID143088689
Molecular FormulaC17H19BrFNO2
Molecular Weight368.25 g/mol
Exact Mass367.06
IUPAC Name4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol
SMILESNCCCC(O)(c1ccc(F)cc1)c1ccc(Br)cc1CO
InChIInChI=1S/C17H19BrFNO2/c18-14-4-7-16(12(10-14)11-21)17(22,8-1-9-20)13-2-5-15(19)6-3-13/h2-7,10,21-22H,1,8-9,11,20H2
InChIKeyJDSXYLTYNSOZDU-UHFFFAOYSA-N
XLogP3.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol (CID 143088689) is 4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol is NCCCC(O)(c1ccc(F)cc1)c1ccc(Br)cc1CO.
What is the InChIKey of 4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is JDSXYLTYNSOZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO2/c18-14-4-7-16(12(10-14)11-21)17(22,8-1-9-20)13-2-5-15(19)6-3-13/h2-7,10,21-22H,1,8-9,11,20H2.
What are the key properties of 4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol?
4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 368.25 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 143088689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).