1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one

C14H19FO2 — CID 116709501

IUPAC1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one
SMILESCOC(C(=O)Cc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C14H19FO2/c1-14(2,3)13(17-4)12(16)9-10-5-7-11(15)8-6-10/h5-8,13H,9H2,1-4H3
InChIKeyVDYBWHFTGNDFQA-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.00
Rot. Bonds4

About 1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one

1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one (PubChem CID 116709501) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one
PubChem CID116709501
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one
SMILESCOC(C(=O)Cc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C14H19FO2/c1-14(2,3)13(17-4)12(16)9-10-5-7-11(15)8-6-10/h5-8,13H,9H2,1-4H3
InChIKeyVDYBWHFTGNDFQA-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-3-methoxy-3-methylbutan-2-one
CID 79197747
(2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926387
2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467961
1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one
CID 116708373
1-cyclopropyl-1-ethoxy-3-(4-fluorophenyl)propan-2-one
CID 116709210
2-(4-fluorophenyl)-N-[(3R)-3-hydroxy-4,4-dimethylpentyl]acetamide
CID 95741027
(3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one
CID 147017780
1-(4-fluorophenyl)butane-2,3-dione
CID 83696223
3-(4-iodophenyl)-1,1-dimethoxypropan-2-one
CID 79492104
2-(4-fluorophenyl)-N-(3-methyl-2-oxobutyl)acetamide
CID 64996810
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-hydroxypropanoate
CID 113344194

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one (CID 116709501) is 1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one is COC(C(=O)Cc1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of 1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one?
The InChIKey is VDYBWHFTGNDFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2/c1-14(2,3)13(17-4)12(16)9-10-5-7-11(15)8-6-10/h5-8,13H,9H2,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one?
1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one has a molecular weight of 238.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-one is sourced from PubChem (CID 116709501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).