ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate

C9H11F2NO2 — CID 165462656

IUPACethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)C(F)(F)Cc1ccc[nH]1
InChIInChI=1S/C9H11F2NO2/c1-2-14-8(13)9(10,11)6-7-4-3-5-12-7/h3-5,12H,2,6H2,1H3
InChIKeySFUUDTWFAMGNBJ-UHFFFAOYSA-N
MW203.19 g/mol
LogP1.76
Rot. Bonds4

About ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate

ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate (PubChem CID 165462656) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate
PubChem CID165462656
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)C(F)(F)Cc1ccc[nH]1
InChIInChI=1S/C9H11F2NO2/c1-2-14-8(13)9(10,11)6-7-4-3-5-12-7/h3-5,12H,2,6H2,1H3
InChIKeySFUUDTWFAMGNBJ-UHFFFAOYSA-N
XLogP1.76
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl 2-[2-(1H-pyrrol-2-yl)ethylamino]acetate
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1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate
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diethyl 2,2,9,9-tetrafluorodecanedioate
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ethyl 3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate
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ethyl 2-benzyl-2-fluorobut-3-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate (CID 165462656) is ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate is CCOC(=O)C(F)(F)Cc1ccc[nH]1.
What is the InChIKey of ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate?
The InChIKey is SFUUDTWFAMGNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2/c1-2-14-8(13)9(10,11)6-7-4-3-5-12-7/h3-5,12H,2,6H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate?
ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate has a molecular weight of 203.19 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 165462656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).