3-chloro-4-ethoxy-5-fluorobenzoic acid

C9H8ClFO3 — CID 46737656

IUPAC3-chloro-4-ethoxy-5-fluorobenzoic acid
SMILESCCOc1c(F)cc(C(=O)O)cc1Cl
InChIInChI=1S/C9H8ClFO3/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,2H2,1H3,(H,12,13)
InChIKeyUZGWOMNUSFRIRW-UHFFFAOYSA-N
MW218.61 g/mol
LogP2.58
Rot. Bonds3

About 3-chloro-4-ethoxy-5-fluorobenzoic acid

3-chloro-4-ethoxy-5-fluorobenzoic acid (PubChem CID 46737656) has the molecular formula C9H8ClFO3 and a molecular weight of 218.61 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-chloro-4-ethoxy-5-fluorobenzoic acid
PubChem CID46737656
Molecular FormulaC9H8ClFO3
Molecular Weight218.61 g/mol
Exact Mass218.01
IUPAC Name3-chloro-4-ethoxy-5-fluorobenzoic acid
SMILESCCOc1c(F)cc(C(=O)O)cc1Cl
InChIInChI=1S/C9H8ClFO3/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,2H2,1H3,(H,12,13)
InChIKeyUZGWOMNUSFRIRW-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-5-ethoxy-4-fluorobenzoic acid
CID 164895505
4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid
CID 23117203
3-chloro-4-ethyl-5-fluorobenzoic acid
CID 90066927
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
4-ethoxy-3,5-dihydroxybenzoic acid
CID 55283148
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
CID 79888631
4-ethoxy-3,5-diiodobenzoic acid
CID 91972425
ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate
CID 171251326
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-5-fluorobenzoic acid?
The IUPAC name of 3-chloro-4-ethoxy-5-fluorobenzoic acid (CID 46737656) is 3-chloro-4-ethoxy-5-fluorobenzoic acid.
What is the SMILES notation for 3-chloro-4-ethoxy-5-fluorobenzoic acid?
The canonical SMILES for 3-chloro-4-ethoxy-5-fluorobenzoic acid is CCOc1c(F)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-5-fluorobenzoic acid?
The InChIKey is UZGWOMNUSFRIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO3/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 3-chloro-4-ethoxy-5-fluorobenzoic acid?
3-chloro-4-ethoxy-5-fluorobenzoic acid has a molecular weight of 218.61 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-5-fluorobenzoic acid is sourced from PubChem (CID 46737656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).