ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H19FN2O2 — CID 672152

IUPACethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CNc2cccc(F)c2)c1C
InChIInChI=1S/C16H19FN2O2/c1-4-21-16(20)15-10(2)14(11(3)19-15)9-18-13-7-5-6-12(17)8-13/h5-8,18-19H,4,9H2,1-3H3
InChIKeyQMAFECAHHTVEAC-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.56
Rot. Bonds5

About ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 672152) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID672152
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nameethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CNc2cccc(F)c2)c1C
InChIInChI=1S/C16H19FN2O2/c1-4-21-16(20)15-10(2)14(11(3)19-15)9-18-13-7-5-6-12(17)8-13/h5-8,18-19H,4,9H2,1-3H3
InChIKeyQMAFECAHHTVEAC-UHFFFAOYSA-N
XLogP3.56
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 672152) is ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CNc2cccc(F)c2)c1C.
What is the InChIKey of ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is QMAFECAHHTVEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-4-21-16(20)15-10(2)14(11(3)19-15)9-18-13-7-5-6-12(17)8-13/h5-8,18-19H,4,9H2,1-3H3.
What are the key properties of ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluoroanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 672152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).