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

C10H10BrFO2 — CID 164606411

IUPACmethyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
SMILESCOC(=O)c1cc(CBr)cc(C)c1F
InChIInChI=1S/C10H10BrFO2/c1-6-3-7(5-11)4-8(9(6)12)10(13)14-2/h3-4H,5H2,1-2H3
InChIKeyYKHBGVGKNIBCRX-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.82
Rot. Bonds2

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

methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate (PubChem CID 164606411) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
PubChem CID164606411
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Namemethyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
SMILESCOC(=O)c1cc(CBr)cc(C)c1F
InChIInChI=1S/C10H10BrFO2/c1-6-3-7(5-11)4-8(9(6)12)10(13)14-2/h3-4H,5H2,1-2H3
InChIKeyYKHBGVGKNIBCRX-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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 5-(chloromethyl)-2-fluoro-3-methylbenzoate
CID 171020674
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 5-(bromomethyl)-2-chloro-3-methylbenzoate
CID 154726961
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
methyl 5-ethoxy-2-fluoro-3-methylbenzoate
CID 164891519
methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate
CID 146456550
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
CID 171018123
methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
CID 171013994
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
CID 146456843

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate?
The IUPAC name of methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate (CID 164606411) is methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate.
What is the SMILES notation for methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate?
The canonical SMILES for methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate is COC(=O)c1cc(CBr)cc(C)c1F.
What is the InChIKey of methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate?
The InChIKey is YKHBGVGKNIBCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-6-3-7(5-11)4-8(9(6)12)10(13)14-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate?
methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate has a molecular weight of 261.09 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 164606411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).