2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride

C113H106Cl3F6N11O10S — CID 158886965

About 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride

2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride (PubChem CID 158886965) has the molecular formula C113H106Cl3F6N11O10S and a molecular weight of 2030.57 g/mol. Its IUPAC name is 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride.

Molecular Properties

• Compound Name: 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride
• PubChem CID: 158886965
• Molecular Formula: C113H106Cl3F6N11O10S
• Molecular Weight: 2030.57 g/mol
• Exact Mass: 2027.68
• IUPAC Name: 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride
• SMILES: CCOC(=O)c1[nH]ccc1-c1ccc(F)cc1.Fc1ccc(-c2ccn3c2CN(Cc2ccccc2)CC3)cc1.O=C(O)c1[nH]ccc1-c1ccc(F)cc1.O=C(c1[nH]ccc1-c1ccc(F)cc1)N(CCCl)Cc1ccccc1.O=C(c1[nH]ccc1-c1ccc(F)cc1)N(CCO)Cc1ccccc1.O=C1c2c(-c3ccc(F)cc3)ccn2CCN1Cc1ccccc1.O=S(Cl)Cl.OCCNCc1ccccc1
• InChI: InChI=1S/C20H18ClFN2O.C20H19FN2O2.C20H17FN2O.C20H19FN2.C13H12FNO2.C11H8FNO2.C9H13NO.Cl2OS/c21-11-13-24(14-15-4-2-1-3-5-15)20(25)19-18(10-12-23-19)16-6-8-17(22)9-7-16;21-17-8-6-16(7-9-17)18-10-11-22-19(18)20(25)23(12-13-24)14-15-4-2-1-3-5-15;21-17-8-6-16(7-9-17)18-10-11-22-12-13-23(20(24)19(18)22)14-15-4-2-1-3-5-15;21-18-8-6-17(7-9-18)19-10-11-23-13-12-22(15-20(19)23)14-16-4-2-1-3-5-16;1-2-17-13(16)12-11(7-8-15-12)9-3-5-10(14)6-4-9;12-8-3-1-7(2-4-8)9-5-6-13-10(9)11(14)15;11-7-6-10-8-9-4-2-1-3-5-9;1-4(2)3/h1-10,12,23H,11,13-14H2;1-11,22,24H,12-14H2;1-11H,12-14H2;1-11H,12-15H2;3-8,15H,2H2,1H3;1-6,13H,(H,14,15);1-5,10-11H,6-8H2
• InChIKey: JDTCCOABFBUACG-UHFFFAOYSA-N
• XLogP: 23.75
• TPSA: 270.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2030.57
LogP ≤ 5	23.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride?

The IUPAC name of 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride (CID 158886965) is 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride.

What is the SMILES notation for 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride?

The canonical SMILES for 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride is CCOC(=O)c1[nH]ccc1-c1ccc(F)cc1.Fc1ccc(-c2ccn3c2CN(Cc2ccccc2)CC3)cc1.O=C(O)c1[nH]ccc1-c1ccc(F)cc1.O=C(c1[nH]ccc1-c1ccc(F)cc1)N(CCCl)Cc1ccccc1.O=C(c1[nH]ccc1-c1ccc(F)cc1)N(CCO)Cc1ccccc1.O=C1c2c(-c3ccc(F)cc3)ccn2CCN1Cc1ccccc1.O=S(Cl)Cl.OCCNCc1ccccc1.

What is the InChIKey of 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride?

The InChIKey is JDTCCOABFBUACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O.C20H19FN2O2.C20H17FN2O.C20H19FN2.C13H12FNO2.C11H8FNO2.C9H13NO.Cl2OS/c21-11-13-24(14-15-4-2-1-3-5-15)20(25)19-18(10-12-23-19)16-6-8-17(22)9-7-16;21-17-8-6-16(7-9-17)18-10-11-22-19(18)20(25)23(12-13-24)14-15-4-2-1-3-5-15;21-17-8-6-16(7-9-17)18-10-11-22-12-13-23(20(24)19(18)22)14-15-4-2-1-3-5-15;21-18-8-6-17(7-9-18)19-10-11-23-13-12-22(15-20(19)23)14-16-4-2-1-3-5-16;1-2-17-13(16)12-11(7-8-15-12)9-3-5-10(14)6-4-9;12-8-3-1-7(2-4-8)9-5-6-13-10(9)11(14)15;11-7-6-10-8-9-4-2-1-3-5-9;1-4(2)3/h1-10,12,23H,11,13-14H2;1-11,22,24H,12-14H2;1-11H,12-14H2;1-11H,12-15H2;3-8,15H,2H2,1H3;1-6,13H,(H,14,15);1-5,10-11H,6-8H2;.

What are the key properties of 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride?

2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride has a molecular weight of 2030.57 g/mol, XLogP of 23.75, 27 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylamino)ethanol;N-benzyl-N-(2-chloroethyl)-3-(4-fluorophenyl)-1H-pyrrole-2-carboxamide;2-benzyl-8-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;2-benzyl-8-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;N-benzyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;ethyl 3-(4-fluorophenyl)-1H-pyrrole-2-carboxylate;3-(4-fluorophenyl)-1H-pyrrole-2-carboxylic acid;thionyl dichloride is sourced from PubChem (CID 158886965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).