ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate

C10H12F3NO3 — CID 141135261

IUPACethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)c(CO)[nH]1
InChIInChI=1S/C10H12F3NO3/c1-2-17-9(16)4-6-3-7(10(11,12)13)8(5-15)14-6/h3,14-15H,2,4-5H2,1H3
InChIKeyLJJHSHOIVTULAI-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.63
Rot. Bonds4

About ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate

ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate (PubChem CID 141135261) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate
PubChem CID141135261
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Nameethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)c(CO)[nH]1
InChIInChI=1S/C10H12F3NO3/c1-2-17-9(16)4-6-3-7(10(11,12)13)8(5-15)14-6/h3,14-15H,2,4-5H2,1H3
InChIKeyLJJHSHOIVTULAI-UHFFFAOYSA-N
XLogP1.63
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate
CID 23237343
ethyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 21857593
ethyl (2R)-2-(5-ethyl-1H-pyrrol-2-yl)-2-hydroxy-2-phenylacetate
CID 53468129
ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 101383755
4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 67749702
3-(Trifluoromethyl)-5-methyl-1H-pyrrole-2-carboxylic acid ethyl ester
CID 71501379
3-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 83668760
5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 84014478
5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 123338812
[5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methanol
CID 141135233
5-ethyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
CID 141315078
5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid
CID 142936259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate (CID 141135261) is ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate is CCOC(=O)Cc1cc(C(F)(F)F)c(CO)[nH]1.
What is the InChIKey of ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate?
The InChIKey is LJJHSHOIVTULAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-2-17-9(16)4-6-3-7(10(11,12)13)8(5-15)14-6/h3,14-15H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate?
ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate has a molecular weight of 251.20 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate is sourced from PubChem (CID 141135261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).