2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline

C80H50Cl5F15N10O5 — CID 159061755

IUPAC2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline
SMILESClc1ccc2cccc(Cl)c2n1.FC(F)(F)Oc1ccc(N(c2ccc3cccc(Cl)c3n2)c2ccc3cccc(Cl)c3n2)cc1.FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1.FC(F)(F)Oc1ccc(Nc2ccc3cccc(Nc4ccc(OC(F)(F)F)cc4)c3n2)cc1.Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H14Cl2F3N3O.C23H15F6N3O2.C16H10ClF3N2O.C9H5Cl2N.C7H6F3NO/c26-19-5-1-3-15-7-13-21(31-23(15)19)33(17-9-11-18(12-10-17)34-25(28,29)30)22-14-8-16-4-2-6-20(27)24(16)32-22;24-22(25,26)33-17-9-5-15(6-10-17)30-19-3-1-2-14-4-13-20(32-21(14)19)31-16-7-11-18(12-8-16)34-23(27,28)29;17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20;10-7-3-1-2-6-4-5-8(11)12-9(6)7;8-7(9,10)12-6-3-1-5(11)2-4-6/h1-14H;1-13,30H,(H,31,32);1-9H,(H,21,22);1-5H;1-4H,11H2
InChIKeyJYODVVCFYTZVKU-UHFFFAOYSA-N
MW1693.58 g/mol
LogP27.22
Rot. Bonds14

About 2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline

2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline (PubChem CID 159061755) has the molecular formula C80H50Cl5F15N10O5 and a molecular weight of 1693.58 g/mol. Its IUPAC name is 2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline
PubChem CID159061755
Molecular FormulaC80H50Cl5F15N10O5
Molecular Weight1693.58 g/mol
Exact Mass1690.22
IUPAC Name2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline
SMILESClc1ccc2cccc(Cl)c2n1.FC(F)(F)Oc1ccc(N(c2ccc3cccc(Cl)c3n2)c2ccc3cccc(Cl)c3n2)cc1.FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1.FC(F)(F)Oc1ccc(Nc2ccc3cccc(Nc4ccc(OC(F)(F)F)cc4)c3n2)cc1.Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H14Cl2F3N3O.C23H15F6N3O2.C16H10ClF3N2O.C9H5Cl2N.C7H6F3NO/c26-19-5-1-3-15-7-13-21(31-23(15)19)33(17-9-11-18(12-10-17)34-25(28,29)30)22-14-8-16-4-2-6-20(27)24(16)32-22;24-22(25,26)33-17-9-5-15(6-10-17)30-19-3-1-2-14-4-13-20(32-21(14)19)31-16-7-11-18(12-8-16)34-23(27,28)29;17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20;10-7-3-1-2-6-4-5-8(11)12-9(6)7;8-7(9,10)12-6-3-1-5(11)2-4-6/h1-14H;1-13,30H,(H,31,32);1-9H,(H,21,22);1-5H;1-4H,11H2
InChIKeyJYODVVCFYTZVKU-UHFFFAOYSA-N
XLogP27.22
TPSA175.95 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.58
LogP ≤ 527.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline?
The IUPAC name of 2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline (CID 159061755) is 2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline?
The canonical SMILES for 2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline is Clc1ccc2cccc(Cl)c2n1.FC(F)(F)Oc1ccc(N(c2ccc3cccc(Cl)c3n2)c2ccc3cccc(Cl)c3n2)cc1.FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1.FC(F)(F)Oc1ccc(Nc2ccc3cccc(Nc4ccc(OC(F)(F)F)cc4)c3n2)cc1.Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline?
The InChIKey is JYODVVCFYTZVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2F3N3O.C23H15F6N3O2.C16H10ClF3N2O.C9H5Cl2N.C7H6F3NO/c26-19-5-1-3-15-7-13-21(31-23(15)19)33(17-9-11-18(12-10-17)34-25(28,29)30)22-14-8-16-4-2-6-20(27)24(16)32-22;24-22(25,26)33-17-9-5-15(6-10-17)30-19-3-1-2-14-4-13-20(32-21(14)19)31-16-7-11-18(12-8-16)34-23(27,28)29;17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20;10-7-3-1-2-6-4-5-8(11)12-9(6)7;8-7(9,10)12-6-3-1-5(11)2-4-6/h1-14H;1-13,30H,(H,31,32);1-9H,(H,21,22);1-5H;1-4H,11H2.
What are the key properties of 2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline?
2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline has a molecular weight of 1693.58 g/mol, XLogP of 27.22, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,8-N-bis[4-(trifluoromethoxy)phenyl]quinoline-2,8-diamine;8-chloro-N-(8-chloroquinolin-2-yl)-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine;2,8-dichloroquinoline;4-(trifluoromethoxy)aniline is sourced from PubChem (CID 159061755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).