3-chloro-4-ethyl-5-fluorobenzoic acid

C9H8ClFO2 — CID 90066927

IUPAC3-chloro-4-ethyl-5-fluorobenzoic acid
SMILESCCc1c(F)cc(C(=O)O)cc1Cl
InChIInChI=1S/C9H8ClFO2/c1-2-6-7(10)3-5(9(12)13)4-8(6)11/h3-4H,2H2,1H3,(H,12,13)
InChIKeyUSBWCPCBSKIGBC-UHFFFAOYSA-N
MW202.61 g/mol
LogP2.74
Rot. Bonds2

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

3-chloro-4-ethyl-5-fluorobenzoic acid (PubChem CID 90066927) has the molecular formula C9H8ClFO2 and a molecular weight of 202.61 g/mol. Its IUPAC name is 3-chloro-4-ethyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-chloro-4-ethyl-5-fluorobenzoic acid
PubChem CID90066927
Molecular FormulaC9H8ClFO2
Molecular Weight202.61 g/mol
Exact Mass202.02
IUPAC Name3-chloro-4-ethyl-5-fluorobenzoic acid
SMILESCCc1c(F)cc(C(=O)O)cc1Cl
InChIInChI=1S/C9H8ClFO2/c1-2-6-7(10)3-5(9(12)13)4-8(6)11/h3-4H,2H2,1H3,(H,12,13)
InChIKeyUSBWCPCBSKIGBC-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.61
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid
CID 130219313
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium
CID 90066938
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538
3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid
CID 176697364
3-chloro-5-ethoxy-4-fluorobenzoic acid
CID 164895505
4-(2-carboxyethyl)-3,5-difluorobenzoic acid
CID 117331908
4-chloro-3-fluorobenzoic acid
CID 2736536
3,5-difluoro-4-prop-2-enylbenzoic acid
CID 13075320
3-chloro-4,5-bis(hydroxymethyl)benzoic acid
CID 90442235
sodium 3,4,5-trichlorobenzoic acid
CID 155920302

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethyl-5-fluorobenzoic acid?
The IUPAC name of 3-chloro-4-ethyl-5-fluorobenzoic acid (CID 90066927) is 3-chloro-4-ethyl-5-fluorobenzoic acid.
What is the SMILES notation for 3-chloro-4-ethyl-5-fluorobenzoic acid?
The canonical SMILES for 3-chloro-4-ethyl-5-fluorobenzoic acid is CCc1c(F)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-ethyl-5-fluorobenzoic acid?
The InChIKey is USBWCPCBSKIGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO2/c1-2-6-7(10)3-5(9(12)13)4-8(6)11/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 3-chloro-4-ethyl-5-fluorobenzoic acid?
3-chloro-4-ethyl-5-fluorobenzoic acid has a molecular weight of 202.61 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethyl-5-fluorobenzoic acid is sourced from PubChem (CID 90066927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).