2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol

C11H15BrFNO2 — CID 65315700

IUPAC2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol
SMILESCC(NC(CO)CO)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNO2/c1-7(14-9(5-15)6-16)8-2-3-11(13)10(12)4-8/h2-4,7,9,14-16H,5-6H2,1H3
InChIKeyAUNRBNYFIBONLR-UHFFFAOYSA-N
MW292.15 g/mol
LogP1.59
Rot. Bonds5

About 2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol

2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol (PubChem CID 65315700) has the molecular formula C11H15BrFNO2 and a molecular weight of 292.15 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol
PubChem CID65315700
Molecular FormulaC11H15BrFNO2
Molecular Weight292.15 g/mol
Exact Mass291.03
IUPAC Name2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol
SMILESCC(NC(CO)CO)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNO2/c1-7(14-9(5-15)6-16)8-2-3-11(13)10(12)4-8/h2-4,7,9,14-16H,5-6H2,1H3
InChIKeyAUNRBNYFIBONLR-UHFFFAOYSA-N
XLogP1.59
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103788936
2-[1-(4-bromo-3-fluorophenyl)ethylamino]propane-1,3-diol
CID 115733556
(2R)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 104926128
3-[1-(3-bromo-4-fluorophenyl)ethylamino]butan-1-ol
CID 81339647
2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945400
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-phenylethanamine
CID 43755957
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-phenylpropan-2-amine
CID 63462421
2-[1-(4-chlorophenyl)ethylamino]propane-1,3-diol
CID 65315422
2-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylpropanamide
CID 54950521
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 43769191
1-(3-bromo-4-fluorophenyl)ethane-1,2-diol
CID 70906663
(2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol
CID 103949550

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol?
The IUPAC name of 2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol (CID 65315700) is 2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol.
What is the SMILES notation for 2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol?
The canonical SMILES for 2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol is CC(NC(CO)CO)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol?
The InChIKey is AUNRBNYFIBONLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO2/c1-7(14-9(5-15)6-16)8-2-3-11(13)10(12)4-8/h2-4,7,9,14-16H,5-6H2,1H3.
What are the key properties of 2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol?
2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol has a molecular weight of 292.15 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol is sourced from PubChem (CID 65315700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).