acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride

C55H42Cl5F7N16O13S — CID 159105880

IUPACacetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride
SMILESC.CC(=O)O.Nc1cc(F)ccc1C(=O)O.Nc1ccc(F)c(Cl)c1.O=S(Cl)Cl.O=[N+]([O-])c1cc2c(Cl)ncnc2cc1F.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.O=c1[nH]cnc2cc(F)c([N+](=O)[O-])cc12.O=c1[nH]cnc2cc(F)ccc12.[H]/N=C/N
InChIInChI=1S/C14H7ClF2N4O2.C8H3ClFN3O2.C8H4FN3O3.C8H5FN2O.C7H6FNO2.C6H5ClFN.C2H4O2.CH4N2.CH4.Cl2OS/c15-9-3-7(1-2-10(9)16)20-14-8-4-13(21(22)23)11(17)5-12(8)18-6-19-14;9-8-4-1-7(13(14)15)5(10)2-6(4)11-3-12-8;9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6;9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-4(9)1-2-6(5)8;1-2(3)4;2-1-3;;1-4(2)3/h1-6H,(H,18,19,20);1-3H;1-3H,(H,10,11,13);1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3H,9H2;1H3,(H,3,4);1H,(H3,2,3);1H4;
InChIKeyZFFMUONSJDZUCI-UHFFFAOYSA-N
MW1477.36 g/mol
LogP13.07
Rot. Bonds6

About acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride

acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride (PubChem CID 159105880) has the molecular formula C55H42Cl5F7N16O13S and a molecular weight of 1477.36 g/mol. Its IUPAC name is acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride.

Molecular Properties

Compound Nameacetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride
PubChem CID159105880
Molecular FormulaC55H42Cl5F7N16O13S
Molecular Weight1477.36 g/mol
Exact Mass1474.12
IUPAC Nameacetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride
SMILESC.CC(=O)O.Nc1cc(F)ccc1C(=O)O.Nc1ccc(F)c(Cl)c1.O=S(Cl)Cl.O=[N+]([O-])c1cc2c(Cl)ncnc2cc1F.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.O=c1[nH]cnc2cc(F)c([N+](=O)[O-])cc12.O=c1[nH]cnc2cc(F)ccc12.[H]/N=C/N
InChIInChI=1S/C14H7ClF2N4O2.C8H3ClFN3O2.C8H4FN3O3.C8H5FN2O.C7H6FNO2.C6H5ClFN.C2H4O2.CH4N2.CH4.Cl2OS/c15-9-3-7(1-2-10(9)16)20-14-8-4-13(21(22)23)11(17)5-12(8)18-6-19-14;9-8-4-1-7(13(14)15)5(10)2-6(4)11-3-12-8;9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6;9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-4(9)1-2-6(5)8;1-2(3)4;2-1-3;;1-4(2)3/h1-6H,(H,18,19,20);1-3H;1-3H,(H,10,11,13);1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3H,9H2;1H3,(H,3,4);1H,(H3,2,3);1H4;
InChIKeyZFFMUONSJDZUCI-UHFFFAOYSA-N
XLogP13.07
TPSA478.09 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds6
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001477.36
LogP ≤ 513.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride with MolForge

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Related Compounds

2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;carbanide;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;bis(palladium)
CID 157123460
2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane
CID 158647948
2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 160080934
2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;methane;propan-2-ol;thionyl dichloride
CID 157069964
4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride
CID 157118723
acetic acid;[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;2-amino-4-fluorobenzoic acid;[6-aminoperoxy-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]methanol;6-aminoperoxy-7-fluoro-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;O-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]oxyhydroxylamine;O-(4-chloro-7-fluoroquinazolin-6-yl)oxyhydroxylamine;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride
CID 157219631
2-aminobenzoic acid;4-chloroquinazoline;ethane;methanimidamide;bis(3H-quinazolin-4-one)
CID 157823785
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-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one
CID 158549890
2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride
CID 159826412
acetic acid;2-amino-5-fluorobenzoic acid;azane;tert-butyl 4-[6-amino-7-(5-chloro-2-oxo-1-pyridinyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(5-chloro-2-oxo-1-pyridinyl)-6-nitroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-fluoro-6-nitroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl nitrite;tert-butyl piperazine-1-carboxylate;4-chloro-7-fluoro-6-nitroquinazoline;5-chloro-1H-pyridin-2-one;6-fluoro-7-nitro-3H-quinazolin-4-one;6-fluoro-3H-quinazolin-4-one;hydroxy nitrite;methanimidamide;molecular hydrogen;sulfuric acid;thionyl dichloride;hydrochloride
CID 160048365
acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methanimidamide;methanol;molecular hydrogen;propan-2-ol;thionyl dichloride
CID 160107617

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride?
The IUPAC name of acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride (CID 159105880) is acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride.
What is the SMILES notation for acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride?
The canonical SMILES for acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride is C.CC(=O)O.Nc1cc(F)ccc1C(=O)O.Nc1ccc(F)c(Cl)c1.O=S(Cl)Cl.O=[N+]([O-])c1cc2c(Cl)ncnc2cc1F.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.O=c1[nH]cnc2cc(F)c([N+](=O)[O-])cc12.O=c1[nH]cnc2cc(F)ccc12.[H]/N=C/N.
What is the InChIKey of acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride?
The InChIKey is ZFFMUONSJDZUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2N4O2.C8H3ClFN3O2.C8H4FN3O3.C8H5FN2O.C7H6FNO2.C6H5ClFN.C2H4O2.CH4N2.CH4.Cl2OS/c15-9-3-7(1-2-10(9)16)20-14-8-4-13(21(22)23)11(17)5-12(8)18-6-19-14;9-8-4-1-7(13(14)15)5(10)2-6(4)11-3-12-8;9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6;9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-4(9)1-2-6(5)8;1-2(3)4;2-1-3;;1-4(2)3/h1-6H,(H,18,19,20);1-3H;1-3H,(H,10,11,13);1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3H,9H2;1H3,(H,3,4);1H,(H3,2,3);1H4;.
What are the key properties of acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride?
acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride has a molecular weight of 1477.36 g/mol, XLogP of 13.07, 6 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride is sourced from PubChem (CID 159105880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).