7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one

C15H21FO2 — CID 23057062

IUPAC7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one
SMILESCCC(=O)CC(O)C(C)(C)Cc1ccc(F)cc1
InChIInChI=1S/C15H21FO2/c1-4-13(17)9-14(18)15(2,3)10-11-5-7-12(16)8-6-11/h5-8,14,18H,4,9-10H2,1-3H3
InChIKeySCXASHYVIWRGGU-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.12
Rot. Bonds6

About 7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one

7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one (PubChem CID 23057062) has the molecular formula C15H21FO2 and a molecular weight of 252.33 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one
PubChem CID23057062
Molecular FormulaC15H21FO2
Molecular Weight252.33 g/mol
Exact Mass252.15
IUPAC Name7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one
SMILESCCC(=O)CC(O)C(C)(C)Cc1ccc(F)cc1
InChIInChI=1S/C15H21FO2/c1-4-13(17)9-14(18)15(2,3)10-11-5-7-12(16)8-6-11/h5-8,14,18H,4,9-10H2,1-3H3
InChIKeySCXASHYVIWRGGU-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one?
The IUPAC name of 7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one (CID 23057062) is 7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one.
What is the SMILES notation for 7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one?
The canonical SMILES for 7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one is CCC(=O)CC(O)C(C)(C)Cc1ccc(F)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one?
The InChIKey is SCXASHYVIWRGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO2/c1-4-13(17)9-14(18)15(2,3)10-11-5-7-12(16)8-6-11/h5-8,14,18H,4,9-10H2,1-3H3.
What are the key properties of 7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one?
7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one has a molecular weight of 252.33 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one is sourced from PubChem (CID 23057062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).