oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole

C13H14FNO4 — CID 44579411

IUPACoxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole
SMILESO=C(O)C(=O)O.[2H]C1=C(c2ccc(F)cc2)C([2H])([2H])N(C)C1([2H])[2H]
InChIInChI=1S/C11H12FN.C2H2O4/c1-13-7-6-10(8-13)9-2-4-11(12)5-3-9;3-1(4)2(5)6/h2-6H,7-8H2,1H3;(H,3,4)(H,5,6)/i6D,7D2,8D2;
InChIKeyYVVDVLVKMICRCG-PMPQJNRQSA-N
MW272.29 g/mol
LogP1.31
Rot. Bonds1

About oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole

oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole (PubChem CID 44579411) has the molecular formula C13H14FNO4 and a molecular weight of 272.29 g/mol. Its IUPAC name is oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole.

Molecular Properties

Compound Nameoxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole
PubChem CID44579411
Molecular FormulaC13H14FNO4
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Nameoxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole
SMILESO=C(O)C(=O)O.[2H]C1=C(c2ccc(F)cc2)C([2H])([2H])N(C)C1([2H])[2H]
InChIInChI=1S/C11H12FN.C2H2O4/c1-13-7-6-10(8-13)9-2-4-11(12)5-3-9;3-1(4)2(5)6/h2-6H,7-8H2,1H3;(H,3,4)(H,5,6)/i6D,7D2,8D2;
InChIKeyYVVDVLVKMICRCG-PMPQJNRQSA-N
XLogP1.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Benzyl-(2-fluoro-benzyl)-methyl-amine
CID 654983
Oxalic acid;2,2,3,5,5-pentadeuterio-1-methyl-4-phenylpyrrole
CID 44579364
(2S)-1-methyl-2-phenylpyrrolidine;oxalic acid
CID 46905355
N-methyl-4-phenyl-N-prop-2-ynylpent-4-en-1-amine;oxalic acid
CID 145948523
N-methyl-2-methylidene-4-phenyl-N-prop-2-ynylbutan-1-amine;oxalic acid
CID 145948524
2-[(3,4-difluorophenyl)methyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948525
(E)-3-fluoro-N-methyl-2-phenyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948526
2-(3,4-difluorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948531
2-(4-fluoro-3-methylphenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948533
2-(3-chloro-4-fluorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948553
2-(3-fluorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948555
1H-Pyrrole, 2,5-dihydro-1-methyl-3-phenyl-, ethanedioate
CID 21149879

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole?
The IUPAC name of oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole (CID 44579411) is oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole.
What is the SMILES notation for oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole?
The canonical SMILES for oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole is O=C(O)C(=O)O.[2H]C1=C(c2ccc(F)cc2)C([2H])([2H])N(C)C1([2H])[2H].
What is the InChIKey of oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole?
The InChIKey is YVVDVLVKMICRCG-PMPQJNRQSA-N. The full InChI is InChI=1S/C11H12FN.C2H2O4/c1-13-7-6-10(8-13)9-2-4-11(12)5-3-9;3-1(4)2(5)6/h2-6H,7-8H2,1H3;(H,3,4)(H,5,6)/i6D,7D2,8D2;.
What are the key properties of oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole?
oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole has a molecular weight of 272.29 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole is sourced from PubChem (CID 44579411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).