2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)

C88H76Cl10F14N17O19P — CID 161166653

IUPAC2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CNC2)cc1F.Clc1ccc2cnc(Cl)nc2c1.Nc1cc(Cl)ccc1C(=O)O.Nc1cc(Cl)ccc1C=O.Nc1cc(Cl)ccc1CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=P(Cl)(Cl)Cl.O=c1ncc2ccc(Cl)cc2[nH]1.O=c1ncc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C20H23FN4O3.C15H15FN4O.C8H4Cl2N2.2C8H5ClN2O.C7H6ClNO2.C7H8ClNO.C7H6ClNO.4C2HF3O2.Cl3OP/c1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4;1-17-15(21)11-3-2-9(6-12(11)16)13-14(10-7-18-8-10)20-5-4-19-13;9-6-2-1-5-4-11-8(10)12-7(5)3-6;2*9-6-2-1-5-4-10-8(12)11-7(5)3-6;8-4-1-2-5(7(10)11)6(9)3-4;2*8-6-2-1-5(4-10)7(9)3-6;4*3-2(4,5)1(6)7;1-5(2,3)4/h5-9,13H,10-11H2,1-4H3,(H,22,26);2-6,10,18H,7-8H2,1H3,(H,17,21);1-4H;2*1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H,9H2;4*(H,6,7);
InChIKeyMPSCACSLHOZWIG-UHFFFAOYSA-N
MW2327.15 g/mol
LogP20.51
Rot. Bonds9

About 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)

2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 161166653) has the molecular formula C88H76Cl10F14N17O19P and a molecular weight of 2327.15 g/mol. Its IUPAC name is 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID161166653
Molecular FormulaC88H76Cl10F14N17O19P
Molecular Weight2327.15 g/mol
Exact Mass2321.19
IUPAC Name2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CNC2)cc1F.Clc1ccc2cnc(Cl)nc2c1.Nc1cc(Cl)ccc1C(=O)O.Nc1cc(Cl)ccc1C=O.Nc1cc(Cl)ccc1CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=P(Cl)(Cl)Cl.O=c1ncc2ccc(Cl)cc2[nH]1.O=c1ncc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C20H23FN4O3.C15H15FN4O.C8H4Cl2N2.2C8H5ClN2O.C7H6ClNO2.C7H8ClNO.C7H6ClNO.4C2HF3O2.Cl3OP/c1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4;1-17-15(21)11-3-2-9(6-12(11)16)13-14(10-7-18-8-10)20-5-4-19-13;9-6-2-1-5-4-11-8(10)12-7(5)3-6;2*9-6-2-1-5-4-10-8(12)11-7(5)3-6;8-4-1-2-5(7(10)11)6(9)3-4;2*8-6-2-1-5(4-10)7(9)3-6;4*3-2(4,5)1(6)7;1-5(2,3)4/h5-9,13H,10-11H2,1-4H3,(H,22,26);2-6,10,18H,7-8H2,1H3,(H,17,21);1-4H;2*1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H,9H2;4*(H,6,7);
InChIKeyMPSCACSLHOZWIG-UHFFFAOYSA-N
XLogP20.51
TPSA587.54 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds9
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002327.15
LogP ≤ 520.51
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid
CID 158840029
bis(4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide);4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;hexakis(2,2,2-trifluoroacetic acid)
CID 159063103
4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;tris(2,2,2-trifluoroacetic acid)
CID 159150233
bis(2-amino-4-chlorobenzoic acid);(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)
CID 159415598
2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid
CID 159809108
4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tris(2,2,2-trifluoroacetic acid)
CID 173629426
2-amino-4-chloro-5-fluorobenzaldehyde;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;4-chloro-5-fluoro-2-nitrobenzaldehyde;4-chloro-5-fluoro-2-nitrobenzoic acid;4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloro-6-fluoroquinazoline
CID 157916430

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid) (CID 161166653) is 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid) is CNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CNC2)cc1F.Clc1ccc2cnc(Cl)nc2c1.Nc1cc(Cl)ccc1C(=O)O.Nc1cc(Cl)ccc1C=O.Nc1cc(Cl)ccc1CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=P(Cl)(Cl)Cl.O=c1ncc2ccc(Cl)cc2[nH]1.O=c1ncc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is MPSCACSLHOZWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3.C15H15FN4O.C8H4Cl2N2.2C8H5ClN2O.C7H6ClNO2.C7H8ClNO.C7H6ClNO.4C2HF3O2.Cl3OP/c1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4;1-17-15(21)11-3-2-9(6-12(11)16)13-14(10-7-18-8-10)20-5-4-19-13;9-6-2-1-5-4-11-8(10)12-7(5)3-6;2*9-6-2-1-5-4-10-8(12)11-7(5)3-6;8-4-1-2-5(7(10)11)6(9)3-4;2*8-6-2-1-5(4-10)7(9)3-6;4*3-2(4,5)1(6)7;1-5(2,3)4/h5-9,13H,10-11H2,1-4H3,(H,22,26);2-6,10,18H,7-8H2,1H3,(H,17,21);1-4H;2*1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H,9H2;4*(H,6,7);.
What are the key properties of 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)?
2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2327.15 g/mol, XLogP of 20.51, 9 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161166653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).