ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate

C13H16BrFO3 — CID 66321896

IUPACethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
SMILESCCOC(=O)CCC(C)(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFO3/c1-3-18-12(16)6-7-13(2,17)9-4-5-11(15)10(14)8-9/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyRIJWBGNPUUSTMI-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.14
Rot. Bonds5

About ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate

ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate (PubChem CID 66321896) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
PubChem CID66321896
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Nameethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
SMILESCCOC(=O)CCC(C)(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFO3/c1-3-18-12(16)6-7-13(2,17)9-4-5-11(15)10(14)8-9/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyRIJWBGNPUUSTMI-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
CID 94893895
ethyl 4-(3-bromophenyl)-4-hydroxypentanoate
CID 66324035
ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate
CID 66321487
diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate
CID 170948751
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
ethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
CID 62011631
ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 62915911
ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62915549
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973
ethyl 4-hydroxy-4-(2,4,6-trimethylphenyl)pentanoate
CID 66321481
2-amino-2-(3-bromo-4-fluorophenyl)propanamide
CID 62913339

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate?
The IUPAC name of ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate (CID 66321896) is ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate.
What is the SMILES notation for ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate?
The canonical SMILES for ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate is CCOC(=O)CCC(C)(O)c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate?
The InChIKey is RIJWBGNPUUSTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-3-18-12(16)6-7-13(2,17)9-4-5-11(15)10(14)8-9/h4-5,8,17H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate?
ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate has a molecular weight of 319.17 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate is sourced from PubChem (CID 66321896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).