fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate

C13H15F3O2 — CID 90031723

IUPACfluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate
SMILESCC(C)(C)C(C(=O)OF)(c1ccccc1)C(F)F
InChIInChI=1S/C13H15F3O2/c1-12(2,3)13(10(14)15,11(17)18-16)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyKOMYPEWAYJVVEM-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.66
Rot. Bonds3

About fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate

fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate (PubChem CID 90031723) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate.

Molecular Properties

Compound Namefluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate
PubChem CID90031723
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Namefluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate
SMILESCC(C)(C)C(C(=O)OF)(c1ccccc1)C(F)F
InChIInChI=1S/C13H15F3O2/c1-12(2,3)13(10(14)15,11(17)18-16)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyKOMYPEWAYJVVEM-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,2-difluoro-1,1-diphenylethyl) 2,2,2-trifluoroacetate
CID 71365812
fluoro 2-methyl-2-phenylpent-4-enoate
CID 143008077
3,3-difluoro-2-methoxy-2-phenylpropanoyl fluoride
CID 142787315
2-fluoro-3-hydroxy-3-phenylbutanoic acid
CID 79367352
fluoro 2-benzoyl-2-methylbutanoate
CID 174667717
(1-hydroxy-2-methyl-2-phenylpropyl) acetate
CID 22355072
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
bis(2-methyl-1,1-diphenylpropyl) carbonate
CID 70626235
[(2S)-3-methylbutan-2-yl] 2-methyl-2-phenylpropanoate
CID 118311634
methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate
CID 23234237
2,2-dibromo-2-phenylacetyl chloride
CID 56990356

Frequently Asked Questions

What is the IUPAC name of fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate?
The IUPAC name of fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate (CID 90031723) is fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate.
What is the SMILES notation for fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate?
The canonical SMILES for fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate is CC(C)(C)C(C(=O)OF)(c1ccccc1)C(F)F.
What is the InChIKey of fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate?
The InChIKey is KOMYPEWAYJVVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-12(2,3)13(10(14)15,11(17)18-16)9-7-5-4-6-8-9/h4-8,10H,1-3H3.
What are the key properties of fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate?
fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate has a molecular weight of 260.25 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-(difluoromethyl)-3,3-dimethyl-2-phenylbutanoate is sourced from PubChem (CID 90031723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).