2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid

C11H10ClFO2 — CID 170499388

IUPAC2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1C=CCCCl
InChIInChI=1S/C11H10ClFO2/c12-6-2-1-3-8-7-9(13)4-5-10(8)11(14)15/h1,3-5,7H,2,6H2,(H,14,15)
InChIKeyBUCGVCCYCBDVRH-UHFFFAOYSA-N
MW228.65 g/mol
LogP3.17
Rot. Bonds4

About 2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid

2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid (PubChem CID 170499388) has the molecular formula C11H10ClFO2 and a molecular weight of 228.65 g/mol. Its IUPAC name is 2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
PubChem CID170499388
Molecular FormulaC11H10ClFO2
Molecular Weight228.65 g/mol
Exact Mass228.04
IUPAC Name2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1C=CCCCl
InChIInChI=1S/C11H10ClFO2/c12-6-2-1-3-8-7-9(13)4-5-10(8)11(14)15/h1,3-5,7H,2,6H2,(H,14,15)
InChIKeyBUCGVCCYCBDVRH-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499386
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499764
5-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499387
5-amino-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499567
2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid
CID 169481992
1-[4-fluoro-2-(4-hydroxybut-1-enyl)phenyl]ethanone
CID 170476850
5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid
CID 170500066
2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170477459
2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid
CID 170499773

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid?
The IUPAC name of 2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid (CID 170499388) is 2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1C=CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid?
The InChIKey is BUCGVCCYCBDVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO2/c12-6-2-1-3-8-7-9(13)4-5-10(8)11(14)15/h1,3-5,7H,2,6H2,(H,14,15).
What are the key properties of 2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid?
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid has a molecular weight of 228.65 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid is sourced from PubChem (CID 170499388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).