(2-fluorophenyl)methyl 3,3-dimethylbutanoate

C13H17FO2 — CID 78760332

IUPAC(2-fluorophenyl)methyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCc1ccccc1F
InChIInChI=1S/C13H17FO2/c1-13(2,3)8-12(15)16-9-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
InChIKeyRTIJPUIHRANECV-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.31
Rot. Bonds3

About (2-fluorophenyl)methyl 3,3-dimethylbutanoate

(2-fluorophenyl)methyl 3,3-dimethylbutanoate (PubChem CID 78760332) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 3,3-dimethylbutanoate
PubChem CID78760332
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name(2-fluorophenyl)methyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCc1ccccc1F
InChIInChI=1S/C13H17FO2/c1-13(2,3)8-12(15)16-9-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
InChIKeyRTIJPUIHRANECV-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 3,3-dimethylbutanoate?
The IUPAC name of (2-fluorophenyl)methyl 3,3-dimethylbutanoate (CID 78760332) is (2-fluorophenyl)methyl 3,3-dimethylbutanoate.
What is the SMILES notation for (2-fluorophenyl)methyl 3,3-dimethylbutanoate?
The canonical SMILES for (2-fluorophenyl)methyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 3,3-dimethylbutanoate?
The InChIKey is RTIJPUIHRANECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-13(2,3)8-12(15)16-9-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3.
What are the key properties of (2-fluorophenyl)methyl 3,3-dimethylbutanoate?
(2-fluorophenyl)methyl 3,3-dimethylbutanoate has a molecular weight of 224.28 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 3,3-dimethylbutanoate is sourced from PubChem (CID 78760332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).