(3-bromo-4-fluorophenyl) 2-methylpropanoate

C10H10BrFO2 — CID 14985061

IUPAC(3-bromo-4-fluorophenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(F)c(Br)c1
InChIInChI=1S/C10H10BrFO2/c1-6(2)10(13)14-7-3-4-9(12)8(11)5-7/h3-6H,1-2H3
InChIKeyJHVCOQSTUDKNHT-UHFFFAOYSA-N
MW261.09 g/mol
LogP3.15
Rot. Bonds2

About (3-bromo-4-fluorophenyl) 2-methylpropanoate

(3-bromo-4-fluorophenyl) 2-methylpropanoate (PubChem CID 14985061) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl) 2-methylpropanoate
PubChem CID14985061
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name(3-bromo-4-fluorophenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(F)c(Br)c1
InChIInChI=1S/C10H10BrFO2/c1-6(2)10(13)14-7-3-4-9(12)8(11)5-7/h3-6H,1-2H3
InChIKeyJHVCOQSTUDKNHT-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 53.15
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

[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
N-(2-aminophenyl)-2-(3-bromo-4-fluorophenoxy)propanamide
CID 83233140
1-[2-amino-4-(3-bromo-4-fluorophenoxy)phenyl]ethanone
CID 104529391
2-(3-bromo-4-fluorophenoxy)propanenitrile
CID 83233217
6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate
CID 70102394
(1R)-1-[4-(3-bromo-4-fluorophenoxy)phenyl]ethanamine
CID 83235043
2-(3-bromo-4-fluorophenoxy)acetic acid
CID 83231542
1-(2-fluoro-5-methoxyphenyl)-2-methylpropan-1-one
CID 83388472
(7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate
CID 89373330
3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
CID 116551731
[3-(1-bromoethyl)-4-fluorophenyl] carbamate
CID 174524890
2-(3-bromo-4-fluorophenoxy)-N-cyclopentylpropanamide
CID 83233705

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl) 2-methylpropanoate?
The IUPAC name of (3-bromo-4-fluorophenyl) 2-methylpropanoate (CID 14985061) is (3-bromo-4-fluorophenyl) 2-methylpropanoate.
What is the SMILES notation for (3-bromo-4-fluorophenyl) 2-methylpropanoate?
The canonical SMILES for (3-bromo-4-fluorophenyl) 2-methylpropanoate is CC(C)C(=O)Oc1ccc(F)c(Br)c1.
What is the InChIKey of (3-bromo-4-fluorophenyl) 2-methylpropanoate?
The InChIKey is JHVCOQSTUDKNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-6(2)10(13)14-7-3-4-9(12)8(11)5-7/h3-6H,1-2H3.
What are the key properties of (3-bromo-4-fluorophenyl) 2-methylpropanoate?
(3-bromo-4-fluorophenyl) 2-methylpropanoate has a molecular weight of 261.09 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl) 2-methylpropanoate is sourced from PubChem (CID 14985061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).