2-fluoro-5-pent-2-en-2-ylbenzoic acid

C12H13FO2 — CID 123714934

IUPAC2-fluoro-5-pent-2-en-2-ylbenzoic acid
SMILESCCC=C(C)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H13FO2/c1-3-4-8(2)9-5-6-11(13)10(7-9)12(14)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyQVSQWXIHIPJHMQ-UHFFFAOYSA-N
MW208.23 g/mol
LogP3.34
Rot. Bonds3

About 2-fluoro-5-pent-2-en-2-ylbenzoic acid

2-fluoro-5-pent-2-en-2-ylbenzoic acid (PubChem CID 123714934) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-fluoro-5-pent-2-en-2-ylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-pent-2-en-2-ylbenzoic acid
PubChem CID123714934
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name2-fluoro-5-pent-2-en-2-ylbenzoic acid
SMILESCCC=C(C)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H13FO2/c1-3-4-8(2)9-5-6-11(13)10(7-9)12(14)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyQVSQWXIHIPJHMQ-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-fluoro-5-pent-2-en-2-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-pent-2-en-2-ylbenzoic acid?
The IUPAC name of 2-fluoro-5-pent-2-en-2-ylbenzoic acid (CID 123714934) is 2-fluoro-5-pent-2-en-2-ylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-pent-2-en-2-ylbenzoic acid?
The canonical SMILES for 2-fluoro-5-pent-2-en-2-ylbenzoic acid is CCC=C(C)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-pent-2-en-2-ylbenzoic acid?
The InChIKey is QVSQWXIHIPJHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-3-4-8(2)9-5-6-11(13)10(7-9)12(14)15/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-fluoro-5-pent-2-en-2-ylbenzoic acid?
2-fluoro-5-pent-2-en-2-ylbenzoic acid has a molecular weight of 208.23 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-pent-2-en-2-ylbenzoic acid is sourced from PubChem (CID 123714934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).