(2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate

C15H16F2N2O2 — CID 116790275

IUPAC(2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(N)cc1C(=O)OCC(F)(F)c1ccccc1
InChIInChI=1S/C15H16F2N2O2/c1-2-19-9-12(18)8-13(19)14(20)21-10-15(16,17)11-6-4-3-5-7-11/h3-9H,2,10,18H2,1H3
InChIKeyGRHDGDZZDUDSGR-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.04
Rot. Bonds5

About (2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate

(2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate (PubChem CID 116790275) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is (2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate
PubChem CID116790275
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name(2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(N)cc1C(=O)OCC(F)(F)c1ccccc1
InChIInChI=1S/C15H16F2N2O2/c1-2-19-9-12(18)8-13(19)14(20)21-10-15(16,17)11-6-4-3-5-7-11/h3-9H,2,10,18H2,1H3
InChIKeyGRHDGDZZDUDSGR-UHFFFAOYSA-N
XLogP3.04
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate?
The IUPAC name of (2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate (CID 116790275) is (2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for (2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for (2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate is CCn1cc(N)cc1C(=O)OCC(F)(F)c1ccccc1.
What is the InChIKey of (2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate?
The InChIKey is GRHDGDZZDUDSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-2-19-9-12(18)8-13(19)14(20)21-10-15(16,17)11-6-4-3-5-7-11/h3-9H,2,10,18H2,1H3.
What are the key properties of (2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate?
(2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate has a molecular weight of 294.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 116790275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).