2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid

C11H9FO4 — CID 170483799

IUPAC2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid
SMILESO=C(O)CC=Cc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H9FO4/c12-8-5-1-3-7(10(8)11(15)16)4-2-6-9(13)14/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyUYXCJTPDDZMIFZ-UHFFFAOYSA-N
MW224.19 g/mol
LogP2.01
Rot. Bonds4

About 2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid

2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid (PubChem CID 170483799) has the molecular formula C11H9FO4 and a molecular weight of 224.19 g/mol. Its IUPAC name is 2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid
PubChem CID170483799
Molecular FormulaC11H9FO4
Molecular Weight224.19 g/mol
Exact Mass224.05
IUPAC Name2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid
SMILESO=C(O)CC=Cc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H9FO4/c12-8-5-1-3-7(10(8)11(15)16)4-2-6-9(13)14/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyUYXCJTPDDZMIFZ-UHFFFAOYSA-N
XLogP2.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-aminobut-1-enyl)-6-fluorobenzoic acid
CID 170487172
2-fluoro-6-(4-hydroxybut-1-enyl)benzoic acid
CID 170476801
4-(2,3,4-trifluorophenyl)but-3-enoic acid
CID 170483379
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110
2-fluoro-6-methanehydrazonoylbenzoic acid
CID 168531555
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid
CID 170484079
(E)-4-(2,6-difluorophenyl)pent-3-enoic acid
CID 83950262
3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid
CID 170484118
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid
CID 170798147

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid?
The IUPAC name of 2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid (CID 170483799) is 2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid is O=C(O)CC=Cc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid?
The InChIKey is UYXCJTPDDZMIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO4/c12-8-5-1-3-7(10(8)11(15)16)4-2-6-9(13)14/h1-5H,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid?
2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid has a molecular weight of 224.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid is sourced from PubChem (CID 170483799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).