3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid

C11H9F3O3 — CID 79728817

IUPAC3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccccc1OC(F)F
InChIInChI=1S/C11H9F3O3/c1-6(9(12)10(15)16)7-4-2-3-5-8(7)17-11(13)14/h2-5,11H,1H3,(H,15,16)
InChIKeyWXUKNDTXUCLPKH-UHFFFAOYSA-N
MW246.18 g/mol
LogP3.07
Rot. Bonds4

About 3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid

3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid (PubChem CID 79728817) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid
PubChem CID79728817
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccccc1OC(F)F
InChIInChI=1S/C11H9F3O3/c1-6(9(12)10(15)16)7-4-2-3-5-8(7)17-11(13)14/h2-5,11H,1H3,(H,15,16)
InChIKeyWXUKNDTXUCLPKH-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-chlorophenyl)-2-fluorobut-2-enoic acid
CID 126623021
2-(difluoromethoxy)-N-methylbenzamide;ethane
CID 155585824
1-[2-(difluoromethoxy)phenyl]-2-phenylethanone
CID 61079927
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
1-[3-(difluoromethoxy)-2-methylphenyl]ethanone
CID 70867743
1-(1-diazoethyl)-2-(difluoromethoxy)benzene
CID 156625220
1-[2-[fluoro(phenyl)methoxy]phenyl]ethanone
CID 57364040
methyl N-[1-[2-(difluoromethoxy)phenyl]ethenylamino]carbamate
CID 2386816
3-chloro-1-[2-(difluoromethoxy)phenyl]propan-1-one
CID 175668326
2-[2-(difluoromethoxy)benzoyl]propanedinitrile
CID 112732107
[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]urea
CID 9017353
benzyl 2-(difluoromethoxy)benzoate
CID 55327292

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid (CID 79728817) is 3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid is CC(=C(F)C(=O)O)c1ccccc1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid?
The InChIKey is WXUKNDTXUCLPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-6(9(12)10(15)16)7-4-2-3-5-8(7)17-11(13)14/h2-5,11H,1H3,(H,15,16).
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid?
3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid has a molecular weight of 246.18 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-2-fluorobut-2-enoic acid is sourced from PubChem (CID 79728817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).