1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one

C19H19Cl2FO3 — CID 70456934

IUPAC1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one
SMILESCc1cc(Cl)ccc1OC(Oc1ccc(Cl)cc1)C(=O)C(C)(C)CF
InChIInChI=1S/C19H19Cl2FO3/c1-12-10-14(21)6-9-16(12)25-18(17(23)19(2,3)11-22)24-15-7-4-13(20)5-8-15/h4-10,18H,11H2,1-3H3
InChIKeyWLBUDRIXCOGFQH-UHFFFAOYSA-N
MW385.26 g/mol
LogP5.65
Rot. Bonds7

About 1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one

1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one (PubChem CID 70456934) has the molecular formula C19H19Cl2FO3 and a molecular weight of 385.26 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one
PubChem CID70456934
Molecular FormulaC19H19Cl2FO3
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Name1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one
SMILESCc1cc(Cl)ccc1OC(Oc1ccc(Cl)cc1)C(=O)C(C)(C)CF
InChIInChI=1S/C19H19Cl2FO3/c1-12-10-14(21)6-9-16(12)25-18(17(23)19(2,3)11-22)24-15-7-4-13(20)5-8-15/h4-10,18H,11H2,1-3H3
InChIKeyWLBUDRIXCOGFQH-UHFFFAOYSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
CID 90997814
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
silver 2-(4-chloro-2-methylphenoxy)propanoate
CID 159374352
magnesium 2-(4-chloro-2-methylphenoxy)propanoate
CID 3015469
2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
CID 79291324
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 5186778
3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid
CID 89113323
deuterio 2-(4-chloro-2-methylphenoxy)propanoate
CID 138402743
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100537024
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one (CID 70456934) is 1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one is Cc1cc(Cl)ccc1OC(Oc1ccc(Cl)cc1)C(=O)C(C)(C)CF.
What is the InChIKey of 1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
The InChIKey is WLBUDRIXCOGFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FO3/c1-12-10-14(21)6-9-16(12)25-18(17(23)19(2,3)11-22)24-15-7-4-13(20)5-8-15/h4-10,18H,11H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one has a molecular weight of 385.26 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one is sourced from PubChem (CID 70456934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).