1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one

C15H20ClFO2 — CID 103039512

IUPAC1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
SMILESCCOC(C(=O)Cc1ccc(F)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C15H20ClFO2/c1-5-19-14(15(2,3)4)13(18)9-10-6-7-12(17)11(16)8-10/h6-8,14H,5,9H2,1-4H3
InChIKeySSBFQJYIHKJVRU-UHFFFAOYSA-N
MW286.77 g/mol
LogP4.04
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one

1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one (PubChem CID 103039512) has the molecular formula C15H20ClFO2 and a molecular weight of 286.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
PubChem CID103039512
Molecular FormulaC15H20ClFO2
Molecular Weight286.77 g/mol
Exact Mass286.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
SMILESCCOC(C(=O)Cc1ccc(F)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C15H20ClFO2/c1-5-19-14(15(2,3)4)13(18)9-10-6-7-12(17)11(16)8-10/h6-8,14H,5,9H2,1-4H3
InChIKeySSBFQJYIHKJVRU-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one (CID 103039512) is 1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one is CCOC(C(=O)Cc1ccc(F)c(Cl)c1)C(C)(C)C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one?
The InChIKey is SSBFQJYIHKJVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFO2/c1-5-19-14(15(2,3)4)13(18)9-10-6-7-12(17)11(16)8-10/h6-8,14H,5,9H2,1-4H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one?
1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one has a molecular weight of 286.77 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one is sourced from PubChem (CID 103039512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).