1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione

C14H6Cl2F2O2 — CID 22574248

IUPAC1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H6Cl2F2O2/c15-9-3-1-7(5-11(9)17)13(19)14(20)8-2-4-10(16)12(18)6-8/h1-6H
InChIKeyMPHDFDVGDTXGCA-UHFFFAOYSA-N
MW315.10 g/mol
LogP4.34
Rot. Bonds3

About 1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione

1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione (PubChem CID 22574248) has the molecular formula C14H6Cl2F2O2 and a molecular weight of 315.10 g/mol. Its IUPAC name is 1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
PubChem CID22574248
Molecular FormulaC14H6Cl2F2O2
Molecular Weight315.10 g/mol
Exact Mass313.97
IUPAC Name1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H6Cl2F2O2/c15-9-3-1-7(5-11(9)17)13(19)14(20)8-2-4-10(16)12(18)6-8/h1-6H
InChIKeyMPHDFDVGDTXGCA-UHFFFAOYSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-fluorobenzoic acid
CID 2736536
4-chloro-3-fluorobenzamide;hydrochloride
CID 157022559
1-(4-chloro-3-fluorophenyl)but-2-en-1-one
CID 162367029
1-(4-chloro-3-fluorophenyl)butan-1-one
CID 70297429
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
(4-chloro-3-fluorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 107998197
(4-chloro-3-fluorophenyl)-(4-fluoro-2,6-dimethylphenyl)methanone
CID 107998445
(4-chloro-3-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107998276
4-chloro-3-fluoro-N-prop-2-enylbenzamide
CID 103875478
1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
(4-chloro-3-fluorophenyl)-(4-propylphenyl)methanone
CID 107996346
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione (CID 22574248) is 1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione is O=C(C(=O)c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione?
The InChIKey is MPHDFDVGDTXGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F2O2/c15-9-3-1-7(5-11(9)17)13(19)14(20)8-2-4-10(16)12(18)6-8/h1-6H.
What are the key properties of 1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione?
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione has a molecular weight of 315.10 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione is sourced from PubChem (CID 22574248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).