methyl 2,2-difluoro-3-phenylpropanoate

C10H10F2O2 — CID 11830430

IUPACmethyl 2,2-difluoro-3-phenylpropanoate
SMILESCOC(=O)C(F)(F)Cc1ccccc1
InChIInChI=1S/C10H10F2O2/c1-14-9(13)10(11,12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyWSIXROKHAGVIKQ-UHFFFAOYSA-N
MW200.18 g/mol
LogP2.04
Rot. Bonds3

About methyl 2,2-difluoro-3-phenylpropanoate

methyl 2,2-difluoro-3-phenylpropanoate (PubChem CID 11830430) has the molecular formula C10H10F2O2 and a molecular weight of 200.18 g/mol. Its IUPAC name is methyl 2,2-difluoro-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3-phenylpropanoate
PubChem CID11830430
Molecular FormulaC10H10F2O2
Molecular Weight200.18 g/mol
Exact Mass200.06
IUPAC Namemethyl 2,2-difluoro-3-phenylpropanoate
SMILESCOC(=O)C(F)(F)Cc1ccccc1
InChIInChI=1S/C10H10F2O2/c1-14-9(13)10(11,12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyWSIXROKHAGVIKQ-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3-phenylpropanoate?
The IUPAC name of methyl 2,2-difluoro-3-phenylpropanoate (CID 11830430) is methyl 2,2-difluoro-3-phenylpropanoate.
What is the SMILES notation for methyl 2,2-difluoro-3-phenylpropanoate?
The canonical SMILES for methyl 2,2-difluoro-3-phenylpropanoate is COC(=O)C(F)(F)Cc1ccccc1.
What is the InChIKey of methyl 2,2-difluoro-3-phenylpropanoate?
The InChIKey is WSIXROKHAGVIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2/c1-14-9(13)10(11,12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2,2-difluoro-3-phenylpropanoate?
methyl 2,2-difluoro-3-phenylpropanoate has a molecular weight of 200.18 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3-phenylpropanoate is sourced from PubChem (CID 11830430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).