ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate

C9H11F2NO2 — CID 11229456

IUPACethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate
SMILESCCOC(=O)C(F)(F)c1cccn1C
InChIInChI=1S/C9H11F2NO2/c1-3-14-8(13)9(10,11)7-5-4-6-12(7)2/h4-6H,3H2,1-2H3
InChIKeyWWTSOQDXLITMDN-UHFFFAOYSA-N
MW203.19 g/mol
LogP1.68
Rot. Bonds3

About ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate

ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate (PubChem CID 11229456) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate
PubChem CID11229456
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate
SMILESCCOC(=O)C(F)(F)c1cccn1C
InChIInChI=1S/C9H11F2NO2/c1-3-14-8(13)9(10,11)7-5-4-6-12(7)2/h4-6H,3H2,1-2H3
InChIKeyWWTSOQDXLITMDN-UHFFFAOYSA-N
XLogP1.68
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate (CID 11229456) is ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate is CCOC(=O)C(F)(F)c1cccn1C.
What is the InChIKey of ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate?
The InChIKey is WWTSOQDXLITMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2/c1-3-14-8(13)9(10,11)7-5-4-6-12(7)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate?
ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate has a molecular weight of 203.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate is sourced from PubChem (CID 11229456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).