2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one

C18H23FO — CID 3437376

IUPAC2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one
SMILESCC(C)C1CCC(C)C2(CC2c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H23FO/c1-11(2)15-9-4-12(3)18(17(15)20)10-16(18)13-5-7-14(19)8-6-13/h5-8,11-12,15-16H,4,9-10H2,1-3H3
InChIKeyXUHNEQAABKNZCB-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.57
Rot. Bonds2

About 2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one

2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one (PubChem CID 3437376) has the molecular formula C18H23FO and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one
PubChem CID3437376
Molecular FormulaC18H23FO
Molecular Weight274.38 g/mol
Exact Mass274.17
IUPAC Name2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one
SMILESCC(C)C1CCC(C)C2(CC2c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H23FO/c1-11(2)15-9-4-12(3)18(17(15)20)10-16(18)13-5-7-14(19)8-6-13/h5-8,11-12,15-16H,4,9-10H2,1-3H3
InChIKeyXUHNEQAABKNZCB-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one (CID 3437376) is 2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one is CC(C)C1CCC(C)C2(CC2c2ccc(F)cc2)C1=O.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one?
The InChIKey is XUHNEQAABKNZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO/c1-11(2)15-9-4-12(3)18(17(15)20)10-16(18)13-5-7-14(19)8-6-13/h5-8,11-12,15-16H,4,9-10H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one?
2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one has a molecular weight of 274.38 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methyl-7-propan-2-ylspiro[2.5]octan-8-one is sourced from PubChem (CID 3437376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).