methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate

C15H12ClFO2 — CID 91178796

IUPACmethyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C15H12ClFO2/c1-19-15(18)14-5-3-2-4-11(14)6-10-7-12(16)9-13(17)8-10/h2-5,7-9H,6H2,1H3
InChIKeyABOLZXZOPJSUPZ-UHFFFAOYSA-N
MW278.71 g/mol
LogP3.86
Rot. Bonds3

About methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate

methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate (PubChem CID 91178796) has the molecular formula C15H12ClFO2 and a molecular weight of 278.71 g/mol. Its IUPAC name is methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate
PubChem CID91178796
Molecular FormulaC15H12ClFO2
Molecular Weight278.71 g/mol
Exact Mass278.05
IUPAC Namemethyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C15H12ClFO2/c1-19-15(18)14-5-3-2-4-11(14)6-10-7-12(16)9-13(17)8-10/h2-5,7-9H,6H2,1H3
InChIKeyABOLZXZOPJSUPZ-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(3-chloro-5-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91011727
methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate
CID 57006779
methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate
CID 83074169
methyl 3-chloro-5-[(2-chlorophenyl)methyl]-2-hydroxybenzoate
CID 145376874
methyl 2-[[2-(2-methylbenzoyl)phenyl]methyl]benzoate
CID 10545389
methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123
methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate
CID 71371053
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate
CID 176550674
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate?
The IUPAC name of methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate (CID 91178796) is methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate?
The canonical SMILES for methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate is COC(=O)c1ccccc1Cc1cc(F)cc(Cl)c1.
What is the InChIKey of methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate?
The InChIKey is ABOLZXZOPJSUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO2/c1-19-15(18)14-5-3-2-4-11(14)6-10-7-12(16)9-13(17)8-10/h2-5,7-9H,6H2,1H3.
What are the key properties of methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate?
methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate has a molecular weight of 278.71 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate is sourced from PubChem (CID 91178796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).