7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one

C15H20F2O2 — CID 66977002

IUPAC7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one
SMILESCC(C)(C)C(=O)CCCCOc1ccc(F)cc1F
InChIInChI=1S/C15H20F2O2/c1-15(2,3)14(18)6-4-5-9-19-13-8-7-11(16)10-12(13)17/h7-8,10H,4-6,9H2,1-3H3
InChIKeyOKMBZQNRJOXTLV-UHFFFAOYSA-N
MW270.32 g/mol
LogP4.13
Rot. Bonds6

About 7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one

7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one (PubChem CID 66977002) has the molecular formula C15H20F2O2 and a molecular weight of 270.32 g/mol. Its IUPAC name is 7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one
PubChem CID66977002
Molecular FormulaC15H20F2O2
Molecular Weight270.32 g/mol
Exact Mass270.14
IUPAC Name7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one
SMILESCC(C)(C)C(=O)CCCCOc1ccc(F)cc1F
InChIInChI=1S/C15H20F2O2/c1-15(2,3)14(18)6-4-5-9-19-13-8-7-11(16)10-12(13)17/h7-8,10H,4-6,9H2,1-3H3
InChIKeyOKMBZQNRJOXTLV-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one?
The IUPAC name of 7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one (CID 66977002) is 7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one.
What is the SMILES notation for 7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one?
The canonical SMILES for 7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one is CC(C)(C)C(=O)CCCCOc1ccc(F)cc1F.
What is the InChIKey of 7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one?
The InChIKey is OKMBZQNRJOXTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O2/c1-15(2,3)14(18)6-4-5-9-19-13-8-7-11(16)10-12(13)17/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one?
7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one has a molecular weight of 270.32 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenoxy)-2,2-dimethylheptan-3-one is sourced from PubChem (CID 66977002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).