(2-bromo-4-fluorophenyl) butanoate

C10H10BrFO2 — CID 537734

IUPAC(2-bromo-4-fluorophenyl) butanoate
SMILESCCCC(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C10H10BrFO2/c1-2-3-10(13)14-9-5-4-7(12)6-8(9)11/h4-6H,2-3H2,1H3
InChIKeyTXTRSELLQKIPDI-UHFFFAOYSA-N
MW261.09 g/mol
LogP3.29
Rot. Bonds3

About (2-bromo-4-fluorophenyl) butanoate

(2-bromo-4-fluorophenyl) butanoate (PubChem CID 537734) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl) butanoate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl) butanoate
PubChem CID537734
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name(2-bromo-4-fluorophenyl) butanoate
SMILESCCCC(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C10H10BrFO2/c1-2-3-10(13)14-9-5-4-7(12)6-8(9)11/h4-6H,2-3H2,1H3
InChIKeyTXTRSELLQKIPDI-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate
CID 91737783
(2-bromo-4-methylphenyl) butanoate
CID 19184226
(2-chloro-4-fluorophenyl) butanoate
CID 151885359
4-O-(2-bromo-4-fluorophenyl) 1-O-[2-(diethylamino)ethyl] butanedioate
CID 91698963
(2-bromo-4-formylphenyl) butanoate
CID 87274525
5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate
CID 91700616
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
CID 91742491
[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
CID 23174129
4-(2-bromo-4-fluorophenoxy)butan-2-one
CID 60666649
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525758

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl) butanoate?
The IUPAC name of (2-bromo-4-fluorophenyl) butanoate (CID 537734) is (2-bromo-4-fluorophenyl) butanoate.
What is the SMILES notation for (2-bromo-4-fluorophenyl) butanoate?
The canonical SMILES for (2-bromo-4-fluorophenyl) butanoate is CCCC(=O)Oc1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl) butanoate?
The InChIKey is TXTRSELLQKIPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-2-3-10(13)14-9-5-4-7(12)6-8(9)11/h4-6H,2-3H2,1H3.
What are the key properties of (2-bromo-4-fluorophenyl) butanoate?
(2-bromo-4-fluorophenyl) butanoate has a molecular weight of 261.09 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl) butanoate is sourced from PubChem (CID 537734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).