1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione

C14H10F2O3S — CID 18175410

IUPAC1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cccs1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H10F2O3S/c15-14(16)19-10-5-3-9(4-6-10)11(17)8-12(18)13-2-1-7-20-13/h1-7,14H,8H2
InChIKeyWZKJGNIBTUGBLE-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.81
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione

1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione (PubChem CID 18175410) has the molecular formula C14H10F2O3S and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione
PubChem CID18175410
Molecular FormulaC14H10F2O3S
Molecular Weight296.29 g/mol
Exact Mass296.03
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cccs1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H10F2O3S/c15-14(16)19-10-5-3-9(4-6-10)11(17)8-12(18)13-2-1-7-20-13/h1-7,14H,8H2
InChIKeyWZKJGNIBTUGBLE-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.81
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

europium;1-(4-fluorophenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 157335642
1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175635
1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175606
N-[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 42008667
methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
CID 17024669
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125
2-[[amino(thiophen-2-yl)methylidene]amino]oxy-N-[4-(difluoromethoxy)phenyl]acetamide
CID 75621361
N-[[4-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 49336502
N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
CID 9218517
(4-propanoylphenyl) thiophene-2-carboxylate
CID 811700
N'-[4-[(2R)-butan-2-yl]oxybenzoyl]thiophene-2-carbohydrazide
CID 959986

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione (CID 18175410) is 1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione is O=C(CC(=O)c1cccs1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione?
The InChIKey is WZKJGNIBTUGBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O3S/c15-14(16)19-10-5-3-9(4-6-10)11(17)8-12(18)13-2-1-7-20-13/h1-7,14H,8H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione?
1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione has a molecular weight of 296.29 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione is sourced from PubChem (CID 18175410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).