ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate

C12H14BrFO2 — CID 171017342

IUPACethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)c(CBr)cc1F
InChIInChI=1S/C12H14BrFO2/c1-3-16-12(15)6-9-4-8(2)10(7-13)5-11(9)14/h4-5H,3,6-7H2,1-2H3
InChIKeyBYALFDKDVIDVEO-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.13
Rot. Bonds4

About ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate

ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate (PubChem CID 171017342) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
PubChem CID171017342
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Nameethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)c(CBr)cc1F
InChIInChI=1S/C12H14BrFO2/c1-3-16-12(15)6-9-4-8(2)10(7-13)5-11(9)14/h4-5H,3,6-7H2,1-2H3
InChIKeyBYALFDKDVIDVEO-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.13
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

ethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171015974
ethyl 2-(2-bromo-4-fluoro-5-methylphenyl)acetate
CID 171033782
ethyl 2-(5-chloro-2-fluoro-4-methylphenyl)acetate
CID 134614344
ethyl 2-[3-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017762
ethyl 2-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415
ethyl 2-[5-(bromomethyl)-4-chloro-2-methylphenyl]acetate
CID 171012945
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)acetate
CID 171008386
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methylphenyl]acetate
CID 171017496
ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
CID 171012418
ethyl 2-[2-(bromomethyl)-5-methoxy-4-methylphenyl]acetate
CID 171017989
methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
CID 171018002
ethyl 2-(5-cyano-2-fluoro-4-methylphenyl)acetate
CID 134633595

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate?
The IUPAC name of ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate (CID 171017342) is ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate is CCOC(=O)Cc1cc(C)c(CBr)cc1F.
What is the InChIKey of ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate?
The InChIKey is BYALFDKDVIDVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-3-16-12(15)6-9-4-8(2)10(7-13)5-11(9)14/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate?
ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate has a molecular weight of 289.14 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate is sourced from PubChem (CID 171017342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).