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

C14H18ClFO2 — CID 103039511

IUPAC1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one
SMILESCOC(C(=O)Cc1ccc(F)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C14H18ClFO2/c1-14(2,3)13(18-4)12(17)8-9-5-6-11(16)10(15)7-9/h5-7,13H,8H2,1-4H3
InChIKeyZQYQZWFNDGZHCX-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.65
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one (PubChem CID 103039511) has the molecular formula C14H18ClFO2 and a molecular weight of 272.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one
PubChem CID103039511
Molecular FormulaC14H18ClFO2
Molecular Weight272.75 g/mol
Exact Mass272.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one
SMILESCOC(C(=O)Cc1ccc(F)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C14H18ClFO2/c1-14(2,3)13(18-4)12(17)8-9-5-6-11(16)10(15)7-9/h5-7,13H,8H2,1-4H3
InChIKeyZQYQZWFNDGZHCX-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.65
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-methoxy-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one (CID 103039511) is 1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one is COC(C(=O)Cc1ccc(F)c(Cl)c1)C(C)(C)C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one?
The InChIKey is ZQYQZWFNDGZHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO2/c1-14(2,3)13(18-4)12(17)8-9-5-6-11(16)10(15)7-9/h5-7,13H,8H2,1-4H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one?
1-(3-chloro-4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one has a molecular weight of 272.75 g/mol, XLogP of 3.65, 4 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-methoxy-4,4-dimethylpentan-2-one is sourced from PubChem (CID 103039511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).