acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride

C98H107Cl4F14N25O15 — CID 159474512

About acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride

acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride (PubChem CID 159474512) has the molecular formula C98H107Cl4F14N25O15 and a molecular weight of 2282.88 g/mol. Its IUPAC name is acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride.

Molecular Properties

• Compound Name: acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride
• PubChem CID: 159474512
• Molecular Formula: C98H107Cl4F14N25O15
• Molecular Weight: 2282.88 g/mol
• Exact Mass: 2279.69
• IUPAC Name: acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride
• SMILES: C1COCCN1.CC(=O)O.CC(C)(C)OC(=O)NCC(=O)Nc1c(N)ccc(F)c1F.CC(C)(C)OC(=O)NCC(=O)Nc1ccc(F)c(F)c1N.CC(C)(C)OC(=O)NCC(=O)O.CC(C)(C)OC(=O)NCC1=Nc2ccc(F)c(F)c2C1.Cl.Fc1cccc(-n2cnc3c(Cl)nc(Cl)nc32)c1.Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(Cl)nc32)c1.NCC1=Nc2ccc(F)c(F)c2C1.Nc1ccc(F)c(F)c1N
• InChI: InChI=1S/C19H11ClF3N7.C14H16F2N2O2.2C13H17F2N3O3.C11H5Cl2FN4.C9H8F2N2.C7H13NO4.C6H6F2N2.C4H9NO.C2H4O2.ClH/c20-19-28-17(24-7-13-26-12-5-4-11(22)14(23)15(12)27-13)16-18(29-19)30(8-25-16)10-3-1-2-9(21)6-10;1-14(2,3)20-13(19)17-7-8-6-9-11(18-8)5-4-10(15)12(9)16;1-13(2,3)21-12(20)17-6-9(19)18-8-5-4-7(14)10(15)11(8)16;1-13(2,3)21-12(20)17-6-9(19)18-11-8(16)5-4-7(14)10(11)15;12-9-8-10(17-11(13)16-9)18(5-15-8)7-3-1-2-6(14)4-7;10-7-1-2-8-6(9(7)11)3-5(4-12)13-8;1-7(2,3)12-6(11)8-4-5(9)10;7-3-1-2-4(9)6(10)5(3)8;1-3-6-4-2-5-1;1-2(3)4;/h1-6,8H,7H2,(H,26,27)(H,24,28,29);4-5H,6-7H2,1-3H3,(H,17,19);2*4-5H,6,16H2,1-3H3,(H,17,20)(H,18,19);1-5H;1-2H,3-4,12H2;4H2,1-3H3,(H,8,11)(H,9,10);1-2H,9-10H2;5H,1-4H2;1H3,(H,3,4);1H
• InChIKey: ODJKWKVSODAAIY-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 590.11 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2282.88
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride?

The IUPAC name of acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride (CID 159474512) is acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride.

What is the SMILES notation for acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride?

The canonical SMILES for acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride is C1COCCN1.CC(=O)O.CC(C)(C)OC(=O)NCC(=O)Nc1c(N)ccc(F)c1F.CC(C)(C)OC(=O)NCC(=O)Nc1ccc(F)c(F)c1N.CC(C)(C)OC(=O)NCC(=O)O.CC(C)(C)OC(=O)NCC1=Nc2ccc(F)c(F)c2C1.Cl.Fc1cccc(-n2cnc3c(Cl)nc(Cl)nc32)c1.Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(Cl)nc32)c1.NCC1=Nc2ccc(F)c(F)c2C1.Nc1ccc(F)c(F)c1N.

What is the InChIKey of acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride?

The InChIKey is ODJKWKVSODAAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N7.C14H16F2N2O2.2C13H17F2N3O3.C11H5Cl2FN4.C9H8F2N2.C7H13NO4.C6H6F2N2.C4H9NO.C2H4O2.ClH/c20-19-28-17(24-7-13-26-12-5-4-11(22)14(23)15(12)27-13)16-18(29-19)30(8-25-16)10-3-1-2-9(21)6-10;1-14(2,3)20-13(19)17-7-8-6-9-11(18-8)5-4-10(15)12(9)16;1-13(2,3)21-12(20)17-6-9(19)18-8-5-4-7(14)10(15)11(8)16;1-13(2,3)21-12(20)17-6-9(19)18-11-8(16)5-4-7(14)10(11)15;12-9-8-10(17-11(13)16-9)18(5-15-8)7-3-1-2-6(14)4-7;10-7-1-2-8-6(9(7)11)3-5(4-12)13-8;1-7(2,3)12-6(11)8-4-5(9)10;7-3-1-2-4(9)6(10)5(3)8;1-3-6-4-2-5-1;1-2(3)4;/h1-6,8H,7H2,(H,26,27)(H,24,28,29);4-5H,6-7H2,1-3H3,(H,17,19);2*4-5H,6,16H2,1-3H3,(H,17,20)(H,18,19);1-5H;1-2H,3-4,12H2;4H2,1-3H3,(H,8,11)(H,9,10);1-2H,9-10H2;5H,1-4H2;1H3,(H,3,4);1H.

What are the key properties of acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride?

acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride has a molecular weight of 2282.88 g/mol, XLogP of 18.17, 16 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride is sourced from PubChem (CID 159474512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).