1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one

C20H25FO — CID 145053787

IUPAC1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(CC2(F)C#CCCCCC2)cc1
InChIInChI=1S/C20H25FO/c1-19(2,3)18(22)17-11-9-16(10-12-17)15-20(21)13-7-5-4-6-8-14-20/h9-12H,4-7,13,15H2,1-3H3
InChIKeyOBDNFRVVFSNQDT-UHFFFAOYSA-N
MW300.42 g/mol
LogP5.13
Rot. Bonds3

About 1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one

1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 145053787) has the molecular formula C20H25FO and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one
PubChem CID145053787
Molecular FormulaC20H25FO
Molecular Weight300.42 g/mol
Exact Mass300.19
IUPAC Name1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(CC2(F)C#CCCCCC2)cc1
InChIInChI=1S/C20H25FO/c1-19(2,3)18(22)17-11-9-16(10-12-17)15-20(21)13-7-5-4-6-8-14-20/h9-12H,4-7,13,15H2,1-3H3
InChIKeyOBDNFRVVFSNQDT-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one (CID 145053787) is 1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(CC2(F)C#CCCCCC2)cc1.
What is the InChIKey of 1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is OBDNFRVVFSNQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO/c1-19(2,3)18(22)17-11-9-16(10-12-17)15-20(21)13-7-5-4-6-8-14-20/h9-12H,4-7,13,15H2,1-3H3.
What are the key properties of 1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one?
1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 300.42 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 145053787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).