methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate

C16H14BrFO2 — CID 167638508

IUPACmethyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate
SMILESCOC(=O)c1c(Br)ccc(CCc2ccccc2)c1F
InChIInChI=1S/C16H14BrFO2/c1-20-16(19)14-13(17)10-9-12(15(14)18)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyIEWDOEKKZNNSFZ-UHFFFAOYSA-N
MW337.19 g/mol
LogP4.16
Rot. Bonds4

About methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate

methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate (PubChem CID 167638508) has the molecular formula C16H14BrFO2 and a molecular weight of 337.19 g/mol. Its IUPAC name is methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate.

Molecular Properties

Compound Namemethyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate
PubChem CID167638508
Molecular FormulaC16H14BrFO2
Molecular Weight337.19 g/mol
Exact Mass336.02
IUPAC Namemethyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate
SMILESCOC(=O)c1c(Br)ccc(CCc2ccccc2)c1F
InChIInChI=1S/C16H14BrFO2/c1-20-16(19)14-13(17)10-9-12(15(14)18)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyIEWDOEKKZNNSFZ-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 5-amino-2-(2-phenylethyl)benzoate
CID 22321866
methyl 2,6-dibromo-3-fluorobenzoate
CID 121228063
methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate
CID 12608032
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate
CID 123845992
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid
CID 118186597
methyl 2-bromo-6-(2-oxopropyl)benzoate
CID 134648674
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 2,6-difluoro-3-methoxy-4,5-bis(phenylmethoxy)benzoate
CID 166479578

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate?
The IUPAC name of methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate (CID 167638508) is methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate.
What is the SMILES notation for methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate?
The canonical SMILES for methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate is COC(=O)c1c(Br)ccc(CCc2ccccc2)c1F.
What is the InChIKey of methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate?
The InChIKey is IEWDOEKKZNNSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO2/c1-20-16(19)14-13(17)10-9-12(15(14)18)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3.
What are the key properties of methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate?
methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate has a molecular weight of 337.19 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate is sourced from PubChem (CID 167638508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).