ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate

C13H16BrFO2 — CID 70316429

IUPACethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@@H](C)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFO2/c1-4-17-13(16)9(3)8(2)11-6-5-10(14)7-12(11)15/h5-9H,4H2,1-3H3/t8-,9-/m1/s1
InChIKeyTVTKMPLOKRWZGF-RKDXNWHRSA-N
MW303.17 g/mol
LogP3.89
Rot. Bonds4

About ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate

ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate (PubChem CID 70316429) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
PubChem CID70316429
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Nameethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@@H](C)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFO2/c1-4-17-13(16)9(3)8(2)11-6-5-10(14)7-12(11)15/h5-9H,4H2,1-3H3/t8-,9-/m1/s1
InChIKeyTVTKMPLOKRWZGF-RKDXNWHRSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
CID 171246056
2-(4-bromo-2-fluorophenyl)hexan-3-amine
CID 83048380
ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate
CID 67635327
ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate
CID 142867184
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetate;trimethylsilylformonitrile
CID 158190195
ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate
CID 162468929
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one
CID 83224979
[4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate
CID 174687041
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate?
The IUPAC name of ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate (CID 70316429) is ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate is CCOC(=O)[C@H](C)[C@@H](C)c1ccc(Br)cc1F.
What is the InChIKey of ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate?
The InChIKey is TVTKMPLOKRWZGF-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-4-17-13(16)9(3)8(2)11-6-5-10(14)7-12(11)15/h5-9H,4H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate?
ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate has a molecular weight of 303.17 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate is sourced from PubChem (CID 70316429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).