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

C67H58Cl10F4N13O12P — CID 159809108

IUPAC2-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
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.Clc1ccc2cnc(Cl)nc2c1.Nc1cc(Cl)ccc1C(=O)O.Nc1cc(Cl)ccc1C=O.Nc1cc(Cl)ccc1CO.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.C8H4Cl2N2.2C8H5ClN2O.C7H6ClNO2.C7H8ClNO.C7H6ClNO.C2HF3O2.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;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;3-2(4,5)1(6)7;1-5(2,3)4/h5-9,13H,10-11H2,1-4H3,(H,22,26);1-4H;2*1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H,9H2;(H,6,7);
InChIKeyLAFDJHJRLMIJCJ-UHFFFAOYSA-N
MW1698.78 g/mol
LogP17.28
Rot. Bonds6

About 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

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 (PubChem CID 159809108) has the molecular formula C67H58Cl10F4N13O12P and a molecular weight of 1698.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159809108
Molecular FormulaC67H58Cl10F4N13O12P
Molecular Weight1698.78 g/mol
Exact Mass1693.09
IUPAC Name2-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
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.Clc1ccc2cnc(Cl)nc2c1.Nc1cc(Cl)ccc1C(=O)O.Nc1cc(Cl)ccc1C=O.Nc1cc(Cl)ccc1CO.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.C8H4Cl2N2.2C8H5ClN2O.C7H6ClNO2.C7H8ClNO.C7H6ClNO.C2HF3O2.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;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;3-2(4,5)1(6)7;1-5(2,3)4/h5-9,13H,10-11H2,1-4H3,(H,22,26);1-4H;2*1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H,9H2;(H,6,7);
InChIKeyLAFDJHJRLMIJCJ-UHFFFAOYSA-N
XLogP17.28
TPSA408.73 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001698.78
LogP ≤ 517.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

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;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 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(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;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
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
2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride
CID 161080072

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.Clc1ccc2cnc(Cl)nc2c1.Nc1cc(Cl)ccc1C(=O)O.Nc1cc(Cl)ccc1C=O.Nc1cc(Cl)ccc1CO.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;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?
The InChIKey is LAFDJHJRLMIJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3.C8H4Cl2N2.2C8H5ClN2O.C7H6ClNO2.C7H8ClNO.C7H6ClNO.C2HF3O2.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;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;3-2(4,5)1(6)7;1-5(2,3)4/h5-9,13H,10-11H2,1-4H3,(H,22,26);1-4H;2*1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H,9H2;(H,6,7);.
What are the key properties of 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?
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 has a molecular weight of 1698.78 g/mol, XLogP of 17.28, 6 rotatable bonds, 9 hydrogen bond donors, and 19 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;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 is sourced from PubChem (CID 159809108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).