butanoyl 3,5-difluorobenzoate

C11H10F2O3 — CID 170923415

IUPACbutanoyl 3,5-difluorobenzoate
SMILESCCCC(=O)OC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H10F2O3/c1-2-3-10(14)16-11(15)7-4-8(12)6-9(13)5-7/h4-6H,2-3H2,1H3
InChIKeyJWGOPAGZVCAGAS-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.45
Rot. Bonds3

About butanoyl 3,5-difluorobenzoate

butanoyl 3,5-difluorobenzoate (PubChem CID 170923415) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is butanoyl 3,5-difluorobenzoate.

Molecular Properties

Compound Namebutanoyl 3,5-difluorobenzoate
PubChem CID170923415
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Namebutanoyl 3,5-difluorobenzoate
SMILESCCCC(=O)OC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H10F2O3/c1-2-3-10(14)16-11(15)7-4-8(12)6-9(13)5-7/h4-6H,2-3H2,1H3
InChIKeyJWGOPAGZVCAGAS-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butanoyl 4-acetylbenzoate
CID 90972427
butanoyl 3-methylbenzoate
CID 174819018
butanoyl 5-chloro-2-fluorobenzoate
CID 21104351
methyl 3,5-difluorobenzoate
CID 2775360
pentanoyl 3,4,5-trihydroxybenzoate
CID 174449585
dibutanoyl butanedioate
CID 88643975
butanoyl 2,5,6-trichloropyridine-3-carboxylate
CID 174287950
3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate
CID 174797515
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106
methyl 3-(3,5-difluorophenyl)-3-oxopropanoate
CID 69051625
sodium;butanoyl butanoate;hydride
CID 173362700
butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 88663781

Frequently Asked Questions

What is the IUPAC name of butanoyl 3,5-difluorobenzoate?
The IUPAC name of butanoyl 3,5-difluorobenzoate (CID 170923415) is butanoyl 3,5-difluorobenzoate.
What is the SMILES notation for butanoyl 3,5-difluorobenzoate?
The canonical SMILES for butanoyl 3,5-difluorobenzoate is CCCC(=O)OC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of butanoyl 3,5-difluorobenzoate?
The InChIKey is JWGOPAGZVCAGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-2-3-10(14)16-11(15)7-4-8(12)6-9(13)5-7/h4-6H,2-3H2,1H3.
What are the key properties of butanoyl 3,5-difluorobenzoate?
butanoyl 3,5-difluorobenzoate has a molecular weight of 228.19 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 3,5-difluorobenzoate is sourced from PubChem (CID 170923415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).