methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate

C14H9ClF2O2 — CID 75488399

IUPACmethyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H9ClF2O2/c1-19-14(18)9-2-4-10(13(17)7-9)8-3-5-12(16)11(15)6-8/h2-7H,1H3
InChIKeyUTWFMIYDKMTOLH-UHFFFAOYSA-N
MW282.67 g/mol
LogP4.07
Rot. Bonds2

About methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate

methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate (PubChem CID 75488399) has the molecular formula C14H9ClF2O2 and a molecular weight of 282.67 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
PubChem CID75488399
Molecular FormulaC14H9ClF2O2
Molecular Weight282.67 g/mol
Exact Mass282.03
IUPAC Namemethyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H9ClF2O2/c1-19-14(18)9-2-4-10(13(17)7-9)8-3-5-12(16)11(15)6-8/h2-7H,1H3
InChIKeyUTWFMIYDKMTOLH-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.67
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
methyl 3-fluoro-4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221034
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
4-chloro-2-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53227913
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate
CID 164541567
methyl 2-chloro-4-(2-fluorophenyl)benzoate
CID 75488279
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
CID 162091971
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate?
The IUPAC name of methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate (CID 75488399) is methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate.
What is the SMILES notation for methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate?
The canonical SMILES for methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate is COC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate?
The InChIKey is UTWFMIYDKMTOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O2/c1-19-14(18)9-2-4-10(13(17)7-9)8-3-5-12(16)11(15)6-8/h2-7H,1H3.
What are the key properties of methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate?
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate has a molecular weight of 282.67 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate is sourced from PubChem (CID 75488399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).