1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one

C11H9F3O3 — CID 175687511

IUPAC1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one
SMILESCOc1ccc(C(O)=CC(=O)C(F)F)cc1F
InChIInChI=1S/C11H9F3O3/c1-17-10-3-2-6(4-7(10)12)8(15)5-9(16)11(13)14/h2-5,11,15H,1H3
InChIKeyQEWHTBLXPXSJBZ-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.57
Rot. Bonds4

About 1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one

1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one (PubChem CID 175687511) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one
PubChem CID175687511
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one
SMILESCOc1ccc(C(O)=CC(=O)C(F)F)cc1F
InChIInChI=1S/C11H9F3O3/c1-17-10-3-2-6(4-7(10)12)8(15)5-9(16)11(13)14/h2-5,11,15H,1H3
InChIKeyQEWHTBLXPXSJBZ-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione
CID 15484969
3-fluoro-4-methoxybenzoate
CID 4251674
(3-fluoro-4-methoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 62919038
(E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid
CID 82049534
2-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 82281962
2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116920466
3-(3-fluoro-4-methoxyphenyl)-2-hydroxyprop-2-enoic acid
CID 175687198
2-amino-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 82048621
(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 83153883
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
(4-chlorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 2757552

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one?
The IUPAC name of 1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one (CID 175687511) is 1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for 1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one is COc1ccc(C(O)=CC(=O)C(F)F)cc1F.
What is the InChIKey of 1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one?
The InChIKey is QEWHTBLXPXSJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-17-10-3-2-6(4-7(10)12)8(15)5-9(16)11(13)14/h2-5,11,15H,1H3.
What are the key properties of 1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one?
1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one has a molecular weight of 246.18 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 175687511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).