methyl 4-(2-bromoethyl)-2-fluorobenzoate

C10H10BrFO2 — CID 174467510

IUPACmethyl 4-(2-bromoethyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CCBr)cc1F
InChIInChI=1S/C10H10BrFO2/c1-14-10(13)8-3-2-7(4-5-11)6-9(8)12/h2-3,6H,4-5H2,1H3
InChIKeySAWIFFPCTZXCSF-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.55
Rot. Bonds3

About methyl 4-(2-bromoethyl)-2-fluorobenzoate

methyl 4-(2-bromoethyl)-2-fluorobenzoate (PubChem CID 174467510) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is methyl 4-(2-bromoethyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-bromoethyl)-2-fluorobenzoate
PubChem CID174467510
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Namemethyl 4-(2-bromoethyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CCBr)cc1F
InChIInChI=1S/C10H10BrFO2/c1-14-10(13)8-3-2-7(4-5-11)6-9(8)12/h2-3,6H,4-5H2,1H3
InChIKeySAWIFFPCTZXCSF-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide
CID 159482237
methyl 4-(2-bromoethyl)-2,3-difluorobenzoate
CID 175265432
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromoethyl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(2-bromoethyl)-2-fluorobenzoate (CID 174467510) is methyl 4-(2-bromoethyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(2-bromoethyl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(2-bromoethyl)-2-fluorobenzoate is COC(=O)c1ccc(CCBr)cc1F.
What is the InChIKey of methyl 4-(2-bromoethyl)-2-fluorobenzoate?
The InChIKey is SAWIFFPCTZXCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-14-10(13)8-3-2-7(4-5-11)6-9(8)12/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 4-(2-bromoethyl)-2-fluorobenzoate?
methyl 4-(2-bromoethyl)-2-fluorobenzoate has a molecular weight of 261.09 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromoethyl)-2-fluorobenzoate is sourced from PubChem (CID 174467510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).