1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione

C12H12F2O4 — CID 43118287

IUPAC1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)C(F)F)c(OC)c1
InChIInChI=1S/C12H12F2O4/c1-17-7-3-4-8(11(5-7)18-2)9(15)6-10(16)12(13)14/h3-5,12H,6H2,1-2H3
InChIKeyALONSZIQFVNKIQ-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.11
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione

1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione (PubChem CID 43118287) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione
PubChem CID43118287
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)C(F)F)c(OC)c1
InChIInChI=1S/C12H12F2O4/c1-17-7-3-4-8(11(5-7)18-2)9(15)6-10(16)12(13)14/h3-5,12H,6H2,1-2H3
InChIKeyALONSZIQFVNKIQ-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
2-anilino-1-(2,4-dimethoxyphenyl)ethanone
CID 94281074
3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698324
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one
CID 115480623
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
1-(2,4-dimethoxyphenyl)pent-3-yn-1-one
CID 114964937
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2463382
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfonyl-N-phenylacetamide
CID 23409029
1-(2,4-dimethoxyphenyl)-2-ethylbutan-1-one
CID 114971207
2,4-dimethoxy-N,N-di(propan-2-yl)benzamide
CID 801007

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione (CID 43118287) is 1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione is COc1ccc(C(=O)CC(=O)C(F)F)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione?
The InChIKey is ALONSZIQFVNKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-17-7-3-4-8(11(5-7)18-2)9(15)6-10(16)12(13)14/h3-5,12H,6H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione?
1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione has a molecular weight of 258.22 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione is sourced from PubChem (CID 43118287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).