ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate

C11H12BrFO2 — CID 171017231

IUPACethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
SMILESCCOC(=O)c1cc(F)cc(CBr)c1C
InChIInChI=1S/C11H12BrFO2/c1-3-15-11(14)10-5-9(13)4-8(6-12)7(10)2/h4-5H,3,6H2,1-2H3
InChIKeyRCDKMGDVIHTNBM-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.21
Rot. Bonds3

About ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate

ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate (PubChem CID 171017231) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
PubChem CID171017231
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Nameethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
SMILESCCOC(=O)c1cc(F)cc(CBr)c1C
InChIInChI=1S/C11H12BrFO2/c1-3-15-11(14)10-5-9(13)4-8(6-12)7(10)2/h4-5H,3,6H2,1-2H3
InChIKeyRCDKMGDVIHTNBM-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.21
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 3-(bromomethyl)-5-fluoro-2-methoxybenzoate
CID 171017441
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130132937
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130056344
ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
CID 171012418
ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
CID 171017068
ethyl 2-amino-5-fluoro-3-iodobenzoate
CID 131313758
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethyl 3-amino-2-chloro-5-fluorobenzoate
CID 131282121
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
CID 178095802

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate?
The IUPAC name of ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate (CID 171017231) is ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate.
What is the SMILES notation for ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate?
The canonical SMILES for ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate is CCOC(=O)c1cc(F)cc(CBr)c1C.
What is the InChIKey of ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate?
The InChIKey is RCDKMGDVIHTNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-3-15-11(14)10-5-9(13)4-8(6-12)7(10)2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate?
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate has a molecular weight of 275.12 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate is sourced from PubChem (CID 171017231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).