3,5-difluoro-4-prop-2-enylbenzoic acid

C10H8F2O2 — CID 13075320

IUPAC3,5-difluoro-4-prop-2-enylbenzoic acid
SMILESC=CCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C10H8F2O2/c1-2-3-7-8(11)4-6(10(13)14)5-9(7)12/h2,4-5H,1,3H2,(H,13,14)
InChIKeyBFFOBUDSFQZOFU-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.39
Rot. Bonds3

About 3,5-difluoro-4-prop-2-enylbenzoic acid

3,5-difluoro-4-prop-2-enylbenzoic acid (PubChem CID 13075320) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is 3,5-difluoro-4-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-prop-2-enylbenzoic acid
PubChem CID13075320
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name3,5-difluoro-4-prop-2-enylbenzoic acid
SMILESC=CCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C10H8F2O2/c1-2-3-7-8(11)4-6(10(13)14)5-9(7)12/h2,4-5H,1,3H2,(H,13,14)
InChIKeyBFFOBUDSFQZOFU-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-tris(prop-2-enyl)benzoic acid
CID 69493065
5-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 22022689
4-(2-carboxyethyl)-3,5-difluorobenzoic acid
CID 117331908
3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid
CID 67697446
3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid
CID 176697364
3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid
CID 130219313
3,5-difluoro-4-formylbenzoic acid
CID 45073629
3-chloro-4-ethyl-5-fluorobenzoic acid
CID 90066927
3-but-3-enylsulfonyl-4,5-difluorobenzoic acid
CID 105116614
3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid
CID 139984810
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
1,2,4,5-tetrafluoro-3-prop-2-enylbenzene
CID 12944006

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-prop-2-enylbenzoic acid?
The IUPAC name of 3,5-difluoro-4-prop-2-enylbenzoic acid (CID 13075320) is 3,5-difluoro-4-prop-2-enylbenzoic acid.
What is the SMILES notation for 3,5-difluoro-4-prop-2-enylbenzoic acid?
The canonical SMILES for 3,5-difluoro-4-prop-2-enylbenzoic acid is C=CCc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-prop-2-enylbenzoic acid?
The InChIKey is BFFOBUDSFQZOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2/c1-2-3-7-8(11)4-6(10(13)14)5-9(7)12/h2,4-5H,1,3H2,(H,13,14).
What are the key properties of 3,5-difluoro-4-prop-2-enylbenzoic acid?
3,5-difluoro-4-prop-2-enylbenzoic acid has a molecular weight of 198.17 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-prop-2-enylbenzoic acid is sourced from PubChem (CID 13075320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).