methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate

C17H16BrFO2 — CID 18474623

IUPACmethyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
SMILESCOC(=O)c1cc(CBr)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C17H16BrFO2/c1-21-17(20)16-10-13(11-18)3-7-14(16)6-2-12-4-8-15(19)9-5-12/h3-5,7-10H,2,6,11H2,1H3
InChIKeyJFNOHIIVKFECII-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.29
Rot. Bonds5

About methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate

methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate (PubChem CID 18474623) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
PubChem CID18474623
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Namemethyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
SMILESCOC(=O)c1cc(CBr)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C17H16BrFO2/c1-21-17(20)16-10-13(11-18)3-7-14(16)6-2-12-4-8-15(19)9-5-12/h3-5,7-10H,2,6,11H2,1H3
InChIKeyJFNOHIIVKFECII-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.29
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

ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
CID 18476032
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid
CID 18476060
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 5-amino-2-(2-phenylethyl)benzoate
CID 22321866
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate
CID 112547272
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411
methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate
CID 146456550

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate?
The IUPAC name of methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate (CID 18474623) is methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate.
What is the SMILES notation for methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate?
The canonical SMILES for methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate is COC(=O)c1cc(CBr)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate?
The InChIKey is JFNOHIIVKFECII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-21-17(20)16-10-13(11-18)3-7-14(16)6-2-12-4-8-15(19)9-5-12/h3-5,7-10H,2,6,11H2,1H3.
What are the key properties of methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate?
methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate has a molecular weight of 351.22 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate is sourced from PubChem (CID 18474623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).