2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol

C9H11BrFNO2 — CID 66204529

IUPAC2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol
SMILESNC(CO)C(O)c1ccc(Br)cc1F
InChIInChI=1S/C9H11BrFNO2/c10-5-1-2-6(7(11)3-5)9(14)8(12)4-13/h1-3,8-9,13-14H,4,12H2
InChIKeySLRWEQNJCABDBY-UHFFFAOYSA-N
MW264.09 g/mol
LogP0.94
Rot. Bonds3

About 2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol

2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol (PubChem CID 66204529) has the molecular formula C9H11BrFNO2 and a molecular weight of 264.09 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol
PubChem CID66204529
Molecular FormulaC9H11BrFNO2
Molecular Weight264.09 g/mol
Exact Mass263.00
IUPAC Name2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol
SMILESNC(CO)C(O)c1ccc(Br)cc1F
InChIInChI=1S/C9H11BrFNO2/c10-5-1-2-6(7(11)3-5)9(14)8(12)4-13/h1-3,8-9,13-14H,4,12H2
InChIKeySLRWEQNJCABDBY-UHFFFAOYSA-N
XLogP0.94
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(1S)-1-(4-bromo-2-fluorophenyl)-2-methylpropan-1-ol
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2,4-diamino-1-(5-bromo-2-fluorophenyl)butan-1-ol
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(1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol
CID 57112909
3-amino-1-(4-bromo-2-fluorophenyl)-2-phenylpropan-1-ol
CID 65186386
(1R)-1-(4-bromo-2-fluorophenyl)-2-chloroethanol
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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol?
The IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol (CID 66204529) is 2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol.
What is the SMILES notation for 2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol?
The canonical SMILES for 2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol is NC(CO)C(O)c1ccc(Br)cc1F.
What is the InChIKey of 2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol?
The InChIKey is SLRWEQNJCABDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO2/c10-5-1-2-6(7(11)3-5)9(14)8(12)4-13/h1-3,8-9,13-14H,4,12H2.
What are the key properties of 2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol?
2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol has a molecular weight of 264.09 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromo-2-fluorophenyl)propane-1,3-diol is sourced from PubChem (CID 66204529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).