3-fluorobenzoic acid

C7H5FO2 — CID 9968

IUPAC3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1
InChIInChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyMXNBDFWNYRNIBH-UHFFFAOYSA-N
MW140.11 g/mol
LogP1.52
Rot. Bonds1

About 3-fluorobenzoic acid

3-fluorobenzoic acid (PubChem CID 9968) has the molecular formula C7H5FO2 and a molecular weight of 140.11 g/mol. Its IUPAC name is 3-fluorobenzoic acid.

Molecular Properties

Compound Name3-fluorobenzoic acid
PubChem CID9968
Molecular FormulaC7H5FO2
Molecular Weight140.11 g/mol
Exact Mass140.03
IUPAC Name3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1
InChIInChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyMXNBDFWNYRNIBH-UHFFFAOYSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.11
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluorobenzoic acid?
The IUPAC name of 3-fluorobenzoic acid (CID 9968) is 3-fluorobenzoic acid.
What is the SMILES notation for 3-fluorobenzoic acid?
The canonical SMILES for 3-fluorobenzoic acid is O=C(O)c1cccc(F)c1.
What is the InChIKey of 3-fluorobenzoic acid?
The InChIKey is MXNBDFWNYRNIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10).
What are the key properties of 3-fluorobenzoic acid?
3-fluorobenzoic acid has a molecular weight of 140.11 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobenzoic acid is sourced from PubChem (CID 9968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).