1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one

C20H27FO2 — CID 91184745

IUPAC1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CCC1CC2CF)c1ccccc1
InChIInChI=1S/C20H27FO2/c1-2-6-15(14-7-4-3-5-8-14)12-18(22)20-16-9-10-19(23-20)17(11-16)13-21/h3-5,7-8,15-17,19-20H,2,6,9-13H2,1H3
InChIKeyFYAYWBRHEZFSHF-UHFFFAOYSA-N
MW318.43 g/mol
LogP4.68
Rot. Bonds7

About 1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one

1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one (PubChem CID 91184745) has the molecular formula C20H27FO2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one.

Molecular Properties

Compound Name1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
PubChem CID91184745
Molecular FormulaC20H27FO2
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Name1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CCC1CC2CF)c1ccccc1
InChIInChI=1S/C20H27FO2/c1-2-6-15(14-7-4-3-5-8-14)12-18(22)20-16-9-10-19(23-20)17(11-16)13-21/h3-5,7-8,15-17,19-20H,2,6,9-13H2,1H3
InChIKeyFYAYWBRHEZFSHF-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
CID 91000328
1-cyclohexylpentan-2-ylbenzene
CID 139744385
2-phenylpentan-1-amine
CID 14321247
3-phenylheptanamide
CID 91447364
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
3-(4-methylphenyl)hexanoic acid
CID 23456891
4-cyclopropyl-3-phenylbutanoic acid
CID 19827393
N-methyl-N-(2-phenylpentyl)acetamide
CID 21345761
ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
1,1-diphenylhexan-3-ylbenzene
CID 57087261
1-chloropentan-2-ylbenzene
CID 524326
2-fluoroheptan-4-ylbenzene
CID 174378334

Frequently Asked Questions

What is the IUPAC name of 1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
The IUPAC name of 1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one (CID 91184745) is 1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one.
What is the SMILES notation for 1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
The canonical SMILES for 1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one is CCCC(CC(=O)C1OC2CCC1CC2CF)c1ccccc1.
What is the InChIKey of 1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
The InChIKey is FYAYWBRHEZFSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO2/c1-2-6-15(14-7-4-3-5-8-14)12-18(22)20-16-9-10-19(23-20)17(11-16)13-21/h3-5,7-8,15-17,19-20H,2,6,9-13H2,1H3.
What are the key properties of 1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one has a molecular weight of 318.43 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(fluoromethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one is sourced from PubChem (CID 91184745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).