ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid

C18H18F2O4 — CID 158020470

IUPACethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
SMILESCCOC(=O)c1cc(C)ccc1F.Cc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C10H11FO2.C8H7FO2/c1-3-13-10(12)8-6-7(2)4-5-9(8)11;1-5-2-3-7(9)6(4-5)8(10)11/h4-6H,3H2,1-2H3;2-4H,1H3,(H,10,11)
InChIKeyFFZPVVMZLSZMMS-UHFFFAOYSA-N
MW336.33 g/mol
LogP4.14
Rot. Bonds3

About ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid

ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid (PubChem CID 158020470) has the molecular formula C18H18F2O4 and a molecular weight of 336.33 g/mol. Its IUPAC name is ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Nameethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
PubChem CID158020470
Molecular FormulaC18H18F2O4
Molecular Weight336.33 g/mol
Exact Mass336.12
IUPAC Nameethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
SMILESCCOC(=O)c1cc(C)ccc1F.Cc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C10H11FO2.C8H7FO2/c1-3-13-10(12)8-6-7(2)4-5-9(8)11;1-5-2-3-7(9)6(4-5)8(10)11/h4-6H,3H2,1-2H3;2-4H,1H3,(H,10,11)
InChIKeyFFZPVVMZLSZMMS-UHFFFAOYSA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
2-ethoxy-1-(2-fluoro-5-methylphenyl)-2-methylpropan-1-one
CID 116710090
ethyl 5-(4-bromophenoxy)-2-fluorobenzoate
CID 164893643
cyclopentylmethyl 2-fluoro-5-methylbenzoate
CID 62958889
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
2-(4-ethoxycarbonyl-2,5-difluorophenyl)acetic acid
CID 10444484
ethyl 5-(carbamothioylamino)-2-fluorobenzoate
CID 169356235
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid?
The IUPAC name of ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid (CID 158020470) is ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid.
What is the SMILES notation for ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid?
The canonical SMILES for ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid is CCOC(=O)c1cc(C)ccc1F.Cc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid?
The InChIKey is FFZPVVMZLSZMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2.C8H7FO2/c1-3-13-10(12)8-6-7(2)4-5-9(8)11;1-5-2-3-7(9)6(4-5)8(10)11/h4-6H,3H2,1-2H3;2-4H,1H3,(H,10,11).
What are the key properties of ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid?
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid has a molecular weight of 336.33 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 158020470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).