methyl 5-bromo-3-fluoropentanoate

C6H10BrFO2 — CID 164670398

IUPACmethyl 5-bromo-3-fluoropentanoate
SMILESCOC(=O)CC(F)CCBr
InChIInChI=1S/C6H10BrFO2/c1-10-6(9)4-5(8)2-3-7/h5H,2-4H2,1H3
InChIKeyVHFGIYYTFNHDFR-UHFFFAOYSA-N
MW213.05 g/mol
LogP1.67
Rot. Bonds4

About methyl 5-bromo-3-fluoropentanoate

methyl 5-bromo-3-fluoropentanoate (PubChem CID 164670398) has the molecular formula C6H10BrFO2 and a molecular weight of 213.05 g/mol. Its IUPAC name is methyl 5-bromo-3-fluoropentanoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-fluoropentanoate
PubChem CID164670398
Molecular FormulaC6H10BrFO2
Molecular Weight213.05 g/mol
Exact Mass211.98
IUPAC Namemethyl 5-bromo-3-fluoropentanoate
SMILESCOC(=O)CC(F)CCBr
InChIInChI=1S/C6H10BrFO2/c1-10-6(9)4-5(8)2-3-7/h5H,2-4H2,1H3
InChIKeyVHFGIYYTFNHDFR-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.05
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluorononanoate
CID 57115724
methyl 3-bromo-3-fluoropropanoate
CID 57075525
methyl 3-fluoro-6-nitrohexanoate
CID 154715109
methyl 3-fluoro-4-nitrobutanoate
CID 145275611
methyl 3-fluoro-6-prop-2-enoyloxyhexanoate
CID 154715261
methyl 2-bromoacetate
CID 10487067
methyl 6,8-dibromooctanoate
CID 154114537
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3,3-dichloropropanoate
CID 522760
ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate
CID 145095844
(2S)-2-bromo-4-methoxy-4-oxobutanoic acid
CID 10656109
methyl 4-bromo-2-hydroxybutanoate
CID 19019154

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-fluoropentanoate?
The IUPAC name of methyl 5-bromo-3-fluoropentanoate (CID 164670398) is methyl 5-bromo-3-fluoropentanoate.
What is the SMILES notation for methyl 5-bromo-3-fluoropentanoate?
The canonical SMILES for methyl 5-bromo-3-fluoropentanoate is COC(=O)CC(F)CCBr.
What is the InChIKey of methyl 5-bromo-3-fluoropentanoate?
The InChIKey is VHFGIYYTFNHDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrFO2/c1-10-6(9)4-5(8)2-3-7/h5H,2-4H2,1H3.
What are the key properties of methyl 5-bromo-3-fluoropentanoate?
methyl 5-bromo-3-fluoropentanoate has a molecular weight of 213.05 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-fluoropentanoate is sourced from PubChem (CID 164670398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).