2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one

C22H27FO2 — CID 158594816

IUPAC2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(F)cc1.CC(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C11H13FO.C11H14O/c1-11(2,3)10(13)8-4-6-9(12)7-5-8;1-11(2,3)10(12)9-7-5-4-6-8-9/h4-7H,1-3H3;4-8H,1-3H3
InChIKeyHUWWYDXEPZWZJO-UHFFFAOYSA-N
MW342.45 g/mol
LogP5.97
Rot. Bonds2

About 2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one

2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one (PubChem CID 158594816) has the molecular formula C22H27FO2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
PubChem CID158594816
Molecular FormulaC22H27FO2
Molecular Weight342.45 g/mol
Exact Mass342.20
IUPAC Name2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(F)cc1.CC(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C11H13FO.C11H14O/c1-11(2,3)10(13)8-4-6-9(12)7-5-8;1-11(2,3)10(12)9-7-5-4-6-8-9/h4-7H,1-3H3;4-8H,1-3H3
InChIKeyHUWWYDXEPZWZJO-UHFFFAOYSA-N
XLogP5.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.45
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-1-(4-fluorophenyl)-2-methylpropan-1-one
CID 13113175
(4-fluorophenyl)-phenylmethanone
CID 161464622
2,2-dimethyl-1-[4-(N-phenylanilino)phenyl]propan-1-one
CID 86015033
2,2-dimethyl-1-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenyl]propan-1-one
CID 155310115
1,2-bis(4-fluorophenyl)-2-methylpropan-1-one
CID 64757736
1-(2-deuteriophenyl)-2,2-dimethylpropan-1-one
CID 135043969
4-(2,2-dimethylpropanoyl)-N-phenylbenzamide
CID 18949256
1-[4-[(E)-4-[4-(2,2-dimethylpropanoyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]phenyl]-2,2-dimethylpropan-1-one
CID 15372819
1-fluoro-4-[2-(4-fluorophenyl)-1,2-diphenylethenyl]benzene
CID 71376552
2,2-difluoro-1-(4-fluorophenyl)-2-phenoxyethanone
CID 103596177
(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 134967315
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one (CID 158594816) is 2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(F)cc1.CC(C)(C)C(=O)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one?
The InChIKey is HUWWYDXEPZWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO.C11H14O/c1-11(2,3)10(13)8-4-6-9(12)7-5-8;1-11(2,3)10(12)9-7-5-4-6-8-9/h4-7H,1-3H3;4-8H,1-3H3.
What are the key properties of 2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one?
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one has a molecular weight of 342.45 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 158594816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).