ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate

C15H15F3N2O3 — CID 166517069

IUPACethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(F)c(OC(F)F)c1
InChIInChI=1S/C15H15F3N2O3/c1-2-22-14(21)13-11(5-6-19-13)20-8-9-3-4-10(16)12(7-9)23-15(17)18/h3-7,15,19-20H,2,8H2,1H3
InChIKeyKKLLOBDNAWTAAO-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.54
Rot. Bonds7

About ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 166517069) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate
PubChem CID166517069
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Nameethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(F)c(OC(F)F)c1
InChIInChI=1S/C15H15F3N2O3/c1-2-22-14(21)13-11(5-6-19-13)20-8-9-3-4-10(16)12(7-9)23-15(17)18/h3-7,15,19-20H,2,8H2,1H3
InChIKeyKKLLOBDNAWTAAO-UHFFFAOYSA-N
XLogP3.54
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 49815131
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5876458
ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 135008315
ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 135008316
methyl4-(2-fluoro-5-methoxyphenyl)-1H-pyrrole-2-carboxylate
CID 56704068
Methyl 1-benzyl-4-[[2-(4-fluorophenoxy)acetyl]amino]pyrrole-2-carboxylate
CID 71869719
Methyl 3-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carboxylate
CID 71918033
[4-Fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 99790025
Ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 10829042
ethyl 3-[2-amino-4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylate
CID 53949503
ethyl 3-{[(4-fluorophenyl)acetyl]amino}-1H-pyrrole-2-carboxylate
CID 67052946
ethyl 3-[(2-fluorophenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068486

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate (CID 166517069) is ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccc(F)c(OC(F)F)c1.
What is the InChIKey of ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is KKLLOBDNAWTAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-2-22-14(21)13-11(5-6-19-13)20-8-9-3-4-10(16)12(7-9)23-15(17)18/h3-7,15,19-20H,2,8H2,1H3.
What are the key properties of ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).