phenyl 2-fluoro-3,3-dimethylbutanoate

C12H15FO2 — CID 139826816

IUPACphenyl 2-fluoro-3,3-dimethylbutanoate
SMILESCC(C)(C)C(F)C(=O)Oc1ccccc1
InChIInChI=1S/C12H15FO2/c1-12(2,3)10(13)11(14)15-9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyMXINXTPGGGEKRT-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.98
Rot. Bonds2

About phenyl 2-fluoro-3,3-dimethylbutanoate

phenyl 2-fluoro-3,3-dimethylbutanoate (PubChem CID 139826816) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is phenyl 2-fluoro-3,3-dimethylbutanoate.

Molecular Properties

Compound Namephenyl 2-fluoro-3,3-dimethylbutanoate
PubChem CID139826816
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Namephenyl 2-fluoro-3,3-dimethylbutanoate
SMILESCC(C)(C)C(F)C(=O)Oc1ccccc1
InChIInChI=1S/C12H15FO2/c1-12(2,3)10(13)11(14)15-9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyMXINXTPGGGEKRT-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl 2-bromo-3-methylbutanoate
CID 11832060
phenyl 2-amino-2-methylpropanoate
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phenyl 3,3-dichloro-2-methylidenebutanoate
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phenyl 2-tert-butylhexanoate
CID 67352246
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
phenyl (2S)-2-methoxypropanoate
CID 12621314
phenyl 2-fluoro-2-phenylsulfanylacetate
CID 15882411
diphenyl 2-but-3-en-2-ylpropanedioate
CID 171777600
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
phenyl 2-(hydroxyamino)propanoate
CID 88707618
phenyl 2-(trifluoromethyl)prop-2-enoate
CID 11413270

Frequently Asked Questions

What is the IUPAC name of phenyl 2-fluoro-3,3-dimethylbutanoate?
The IUPAC name of phenyl 2-fluoro-3,3-dimethylbutanoate (CID 139826816) is phenyl 2-fluoro-3,3-dimethylbutanoate.
What is the SMILES notation for phenyl 2-fluoro-3,3-dimethylbutanoate?
The canonical SMILES for phenyl 2-fluoro-3,3-dimethylbutanoate is CC(C)(C)C(F)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-fluoro-3,3-dimethylbutanoate?
The InChIKey is MXINXTPGGGEKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-12(2,3)10(13)11(14)15-9-7-5-4-6-8-9/h4-8,10H,1-3H3.
What are the key properties of phenyl 2-fluoro-3,3-dimethylbutanoate?
phenyl 2-fluoro-3,3-dimethylbutanoate has a molecular weight of 210.25 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-fluoro-3,3-dimethylbutanoate is sourced from PubChem (CID 139826816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).