1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate

C12H13FO4 — CID 138664640

IUPAC1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate
SMILESCC(C)(F)COC(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C12H13FO4/c1-12(2,13)8-16-10(14)11(15)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyATHMGFYWJWBKDE-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.88
Rot. Bonds3

About 1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate

1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate (PubChem CID 138664640) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate.

Molecular Properties

Compound Name1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate
PubChem CID138664640
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate
SMILESCC(C)(F)COC(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C12H13FO4/c1-12(2,13)8-16-10(14)11(15)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyATHMGFYWJWBKDE-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diphenyl oxalate;ethane
CID 162013592
phenyl 2-(trifluoromethyl)prop-2-enoate
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phenyl 2-amino-2-methylpropanoate
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butane;phenyl carbamate
CID 145076324
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
CID 91296583
CID 91296583
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
2-O-chloro 1-O-phenyl oxalate
CID 54251565
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate
CID 154352337
phenyl 2,3-dioxobutanoate
CID 125499632
2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate
CID 159920940

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate?
The IUPAC name of 1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate (CID 138664640) is 1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate.
What is the SMILES notation for 1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate?
The canonical SMILES for 1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate is CC(C)(F)COC(=O)C(=O)Oc1ccccc1.
What is the InChIKey of 1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate?
The InChIKey is ATHMGFYWJWBKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-12(2,13)8-16-10(14)11(15)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of 1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate?
1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate has a molecular weight of 240.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-fluoro-2-methylpropyl) 2-O-phenyl oxalate is sourced from PubChem (CID 138664640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).