[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate

C17H25FO3 — CID 164747807

IUPAC[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)Oc1ccc(OC(=O)C(C)(C)CC)cc1F
InChIInChI=1S/C17H25FO3/c1-7-16(3,4)15(19)20-12-9-10-14(13(18)11-12)21-17(5,6)8-2/h9-11H,7-8H2,1-6H3
InChIKeyDMIXWVLKPFEFHQ-UHFFFAOYSA-N
MW296.38 g/mol
LogP4.73
Rot. Bonds6

About [3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate

[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate (PubChem CID 164747807) has the molecular formula C17H25FO3 and a molecular weight of 296.38 g/mol. Its IUPAC name is [3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
PubChem CID164747807
Molecular FormulaC17H25FO3
Molecular Weight296.38 g/mol
Exact Mass296.18
IUPAC Name[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)Oc1ccc(OC(=O)C(C)(C)CC)cc1F
InChIInChI=1S/C17H25FO3/c1-7-16(3,4)15(19)20-12-9-10-14(13(18)11-12)21-17(5,6)8-2/h9-11H,7-8H2,1-6H3
InChIKeyDMIXWVLKPFEFHQ-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(2-methylbutan-2-yloxy)phenol
CID 169297946
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol
CID 169297977
2,4-difluoro-1-(2-methylbutan-2-yloxy)benzene;ethane
CID 144811143
[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate
CID 164747813
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162129193
4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
CID 165021361
[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate
CID 90454858
[3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate
CID 20793483
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate (CID 164747807) is [3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate is CCC(C)(C)Oc1ccc(OC(=O)C(C)(C)CC)cc1F.
What is the InChIKey of [3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate?
The InChIKey is DMIXWVLKPFEFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO3/c1-7-16(3,4)15(19)20-12-9-10-14(13(18)11-12)21-17(5,6)8-2/h9-11H,7-8H2,1-6H3.
What are the key properties of [3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate?
[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate has a molecular weight of 296.38 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 164747807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).