(3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid

C11H12BrFO3 — CID 141158946

IUPAC(3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
SMILESC[C@@H](Cc1cc(F)ccc1O)C(Br)C(=O)O
InChIInChI=1S/C11H12BrFO3/c1-6(10(12)11(15)16)4-7-5-8(13)2-3-9(7)14/h2-3,5-6,10,14H,4H2,1H3,(H,15,16)/t6-,10?/m0/s1
InChIKeyBIGUADJHYVJHML-UOQJWNSWSA-N
MW291.12 g/mol
LogP2.56
Rot. Bonds4

About (3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid

(3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid (PubChem CID 141158946) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is (3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
PubChem CID141158946
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name(3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
SMILESC[C@@H](Cc1cc(F)ccc1O)C(Br)C(=O)O
InChIInChI=1S/C11H12BrFO3/c1-6(10(12)11(15)16)4-7-5-8(13)2-3-9(7)14/h2-3,5-6,10,14H,4H2,1H3,(H,15,16)/t6-,10?/m0/s1
InChIKeyBIGUADJHYVJHML-UOQJWNSWSA-N
XLogP2.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid?
The IUPAC name of (3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid (CID 141158946) is (3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for (3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for (3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid is C[C@@H](Cc1cc(F)ccc1O)C(Br)C(=O)O.
What is the InChIKey of (3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid?
The InChIKey is BIGUADJHYVJHML-UOQJWNSWSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-6(10(12)11(15)16)4-7-5-8(13)2-3-9(7)14/h2-3,5-6,10,14H,4H2,1H3,(H,15,16)/t6-,10?/m0/s1.
What are the key properties of (3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid?
(3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid has a molecular weight of 291.12 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-bromo-4-(5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 141158946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).