1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione

C18H11F3O3 — CID 67548959

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccccc1C#CCF)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H11F3O3/c19-11-3-5-12-4-1-2-6-15(12)17(23)16(22)13-7-9-14(10-8-13)24-18(20)21/h1-2,4,6-10,18H,11H2
InChIKeyJINFVUYQJSLKEL-UHFFFAOYSA-N
MW332.28 g/mol
LogP3.67
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione

1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione (PubChem CID 67548959) has the molecular formula C18H11F3O3 and a molecular weight of 332.28 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione
PubChem CID67548959
Molecular FormulaC18H11F3O3
Molecular Weight332.28 g/mol
Exact Mass332.07
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccccc1C#CCF)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H11F3O3/c19-11-3-5-12-4-1-2-6-15(12)17(23)16(22)13-7-9-14(10-8-13)24-18(20)21/h1-2,4,6-10,18H,11H2
InChIKeyJINFVUYQJSLKEL-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxybut-1-ynyl)phenyl]ethane-1,2-dione
CID 67549197
4-(difluoromethoxy)-N-ethyl-N-phenylbenzamide
CID 78793978
3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
CID 159228799
2-[2-[4-(difluoromethoxy)phenyl]acetyl]benzoic acid
CID 147173854
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125
[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291022
2-[[4-(difluoromethoxy)benzoyl]amino]-N-ethylbenzamide
CID 35302926
1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline
CID 161144500
[4-(difluoromethoxy)phenyl]-(2,6-difluorophenyl)methanone
CID 114972892
1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione
CID 18175410
N'-[2-(2-cyanophenoxy)acetyl]-2-[4-(difluoromethoxy)phenyl]acetohydrazide
CID 35947456
2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]benzamide
CID 42006664

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione (CID 67548959) is 1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione is O=C(C(=O)c1ccccc1C#CCF)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione?
The InChIKey is JINFVUYQJSLKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O3/c19-11-3-5-12-4-1-2-6-15(12)17(23)16(22)13-7-9-14(10-8-13)24-18(20)21/h1-2,4,6-10,18H,11H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione?
1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione has a molecular weight of 332.28 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[2-(3-fluoroprop-1-ynyl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 67548959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).