ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate

C14H18BrFO3 — CID 114060845

IUPACethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)c1ccc(F)cc1Br
InChIInChI=1S/C14H18BrFO3/c1-3-5-11(14(18)19-4-2)13(17)10-7-6-9(16)8-12(10)15/h6-8,11,13,17H,3-5H2,1-2H3
InChIKeyRFOYGIGFOQVORO-UHFFFAOYSA-N
MW333.20 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate

ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate (PubChem CID 114060845) has the molecular formula C14H18BrFO3 and a molecular weight of 333.20 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
PubChem CID114060845
Molecular FormulaC14H18BrFO3
Molecular Weight333.20 g/mol
Exact Mass332.04
IUPAC Nameethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)c1ccc(F)cc1Br
InChIInChI=1S/C14H18BrFO3/c1-3-5-11(14(18)19-4-2)13(17)10-7-6-9(16)8-12(10)15/h6-8,11,13,17H,3-5H2,1-2H3
InChIKeyRFOYGIGFOQVORO-UHFFFAOYSA-N
XLogP3.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate
CID 114078036
(1S)-1-(2-bromo-4-fluorophenyl)butan-1-ol
CID 103920530
ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 114060842
ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
CID 106532010
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate
CID 88937096
2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid
CID 83042561
4-(2-bromo-4-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878756
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
CID 171867229
(1R)-1-(2-bromo-4-fluorophenyl)-2-methylpropan-1-ol
CID 130739633

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate?
The IUPAC name of ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate (CID 114060845) is ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate.
What is the SMILES notation for ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate?
The canonical SMILES for ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate is CCCC(C(=O)OCC)C(O)c1ccc(F)cc1Br.
What is the InChIKey of ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate?
The InChIKey is RFOYGIGFOQVORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO3/c1-3-5-11(14(18)19-4-2)13(17)10-7-6-9(16)8-12(10)15/h6-8,11,13,17H,3-5H2,1-2H3.
What are the key properties of ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate?
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate has a molecular weight of 333.20 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate is sourced from PubChem (CID 114060845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).