methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate

C13H16BrFO3 — CID 82972914

IUPACmethyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
SMILESCCC(C(=O)OC)C(C)(O)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFO3/c1-4-9(12(16)18-3)13(2,17)10-6-5-8(14)7-11(10)15/h5-7,9,17H,4H2,1-3H3
InChIKeyPWPPKOOODYADQP-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.99
Rot. Bonds4

About methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate

methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate (PubChem CID 82972914) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
PubChem CID82972914
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Namemethyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
SMILESCCC(C(=O)OC)C(C)(O)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFO3/c1-4-9(12(16)18-3)13(2,17)10-6-5-8(14)7-11(10)15/h5-7,9,17H,4H2,1-3H3
InChIKeyPWPPKOOODYADQP-UHFFFAOYSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591
methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394404
methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate
CID 82973423
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate
CID 107707781
ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate
CID 58995700
methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 43230998
2-(4-bromo-2-fluorophenyl)-1-(ethylamino)propan-2-ol
CID 82973789
N-[2-(4-bromo-2-fluorophenyl)propan-2-yl]-2-chloroacetamide
CID 166431442
2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 82966689
4-amino-3-(4-bromo-2-fluorophenyl)-3-methylbutanoic acid
CID 82972862
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate?
The IUPAC name of methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate (CID 82972914) is methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate?
The canonical SMILES for methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate is CCC(C(=O)OC)C(C)(O)c1ccc(Br)cc1F.
What is the InChIKey of methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate?
The InChIKey is PWPPKOOODYADQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-4-9(12(16)18-3)13(2,17)10-6-5-8(14)7-11(10)15/h5-7,9,17H,4H2,1-3H3.
What are the key properties of methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate?
methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate has a molecular weight of 319.17 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate is sourced from PubChem (CID 82972914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).