1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one

C22H27FO2 — CID 146006669

IUPAC1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1cccc(OCc2cccc(F)c2)c1)CC(C)(C)C
InChIInChI=1S/C22H27FO2/c1-16(14-22(2,3)4)11-21(24)18-8-6-10-20(13-18)25-15-17-7-5-9-19(23)12-17/h5-10,12-13,16H,11,14-15H2,1-4H3
InChIKeyBDUSAUAQNFOBAL-UHFFFAOYSA-N
MW342.45 g/mol
LogP6.05
Rot. Bonds7

About 1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one

1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one (PubChem CID 146006669) has the molecular formula C22H27FO2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one
PubChem CID146006669
Molecular FormulaC22H27FO2
Molecular Weight342.45 g/mol
Exact Mass342.20
IUPAC Name1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1cccc(OCc2cccc(F)c2)c1)CC(C)(C)C
InChIInChI=1S/C22H27FO2/c1-16(14-22(2,3)4)11-21(24)18-8-6-10-20(13-18)25-15-17-7-5-9-19(23)12-17/h5-10,12-13,16H,11,14-15H2,1-4H3
InChIKeyBDUSAUAQNFOBAL-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
CID 114962701
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
3-methyl-1-(3-phenylmethoxyphenyl)pentan-1-one
CID 105091669
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3-phenylpropan-1-one
CID 146006671
2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one
CID 146006635
1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one
CID 146006222
3-[(3-fluorophenoxy)methyl]benzohydrazide
CID 63576868
3-[(3-fluorophenoxy)methyl]-N-[2-(methylamino)propyl]benzamide
CID 120832621
3-[(3-fluorophenyl)methoxy]benzenethiol
CID 149048494
2-(3-fluorophenyl)-1-(3-methoxyphenyl)ethanone
CID 60797583
2-[3-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 60604617
N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-3-[(3-fluorophenoxy)methyl]benzamide
CID 96547643

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one (CID 146006669) is 1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one is CC(CC(=O)c1cccc(OCc2cccc(F)c2)c1)CC(C)(C)C.
What is the InChIKey of 1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one?
The InChIKey is BDUSAUAQNFOBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO2/c1-16(14-22(2,3)4)11-21(24)18-8-6-10-20(13-18)25-15-17-7-5-9-19(23)12-17/h5-10,12-13,16H,11,14-15H2,1-4H3.
What are the key properties of 1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one?
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one has a molecular weight of 342.45 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 146006669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).