N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate)

C123H165F8N12O16S6-5 — CID 161491800

IUPACN-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate)
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CC(C)CC(c2ccc(NCc3ccc(N)cc3)cc2)C1.CC1CC(Oc2ccc(NCc3ccc(N)cc3)cc2)CC(C)O1.CC1CCCC(c2ccc(NCc3ccc(N)cc3)cc2)C1C.CCOc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)ccc1C(F)(F)F.Nc1ccc(CNc2ccc(F)c(OC(F)(F)F)c2)cc1.Nc1ccc(CNc2ccc(F)cc2)cc1
InChIInChI=1S/2C21H28N2.C20H26N2O2.C19H23F3N2O3S.C14H12F4N2O.C13H13FN2.5C3H8O2S/c1-15-11-16(2)13-19(12-15)18-5-9-21(10-6-18)23-14-17-3-7-20(22)8-4-17;1-15-4-3-5-21(16(15)2)18-8-12-20(13-9-18)23-14-17-6-10-19(22)11-7-17;1-14-11-20(12-15(2)23-14)24-19-9-7-18(8-10-19)22-13-16-3-5-17(21)6-4-16;1-4-27-18-11-16(9-10-17(18)19(20,21)22)23-12-14-5-7-15(8-6-14)24-28(25,26)13(2)3;15-12-6-5-11(7-13(12)21-14(16,17)18)20-8-9-1-3-10(19)4-2-9;14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10;5*1-3(2)6(4)5/h3-10,15-16,19,23H,11-14,22H2,1-2H3;6-13,15-16,21,23H,3-5,14,22H2,1-2H3;3-10,14-15,20,22H,11-13,21H2,1-2H3;5-11,13,23-24H,4,12H2,1-3H3;1-7,20H,8,19H2;1-8,16H,9,15H2;5*3H,1-2H3,(H,4,5)/p-5
InChIKeyMWRSGRZERJRPCQ-UHFFFAOYSA-I
MW2412.13 g/mol
LogP28.23
Rot. Bonds33

About N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate)

N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate) (PubChem CID 161491800) has the molecular formula C123H165F8N12O16S6-5 and a molecular weight of 2412.13 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate).

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate)
PubChem CID161491800
Molecular FormulaC123H165F8N12O16S6-5
Molecular Weight2412.13 g/mol
Exact Mass2410.07
IUPAC NameN-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate)
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CC(C)CC(c2ccc(NCc3ccc(N)cc3)cc2)C1.CC1CC(Oc2ccc(NCc3ccc(N)cc3)cc2)CC(C)O1.CC1CCCC(c2ccc(NCc3ccc(N)cc3)cc2)C1C.CCOc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)ccc1C(F)(F)F.Nc1ccc(CNc2ccc(F)c(OC(F)(F)F)c2)cc1.Nc1ccc(CNc2ccc(F)cc2)cc1
InChIInChI=1S/2C21H28N2.C20H26N2O2.C19H23F3N2O3S.C14H12F4N2O.C13H13FN2.5C3H8O2S/c1-15-11-16(2)13-19(12-15)18-5-9-21(10-6-18)23-14-17-3-7-20(22)8-4-17;1-15-4-3-5-21(16(15)2)18-8-12-20(13-9-18)23-14-17-6-10-19(22)11-7-17;1-14-11-20(12-15(2)23-14)24-19-9-7-18(8-10-19)22-13-16-3-5-17(21)6-4-16;1-4-27-18-11-16(9-10-17(18)19(20,21)22)23-12-14-5-7-15(8-6-14)24-28(25,26)13(2)3;15-12-6-5-11(7-13(12)21-14(16,17)18)20-8-9-1-3-10(19)4-2-9;14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10;5*1-3(2)6(4)5/h3-10,15-16,19,23H,11-14,22H2,1-2H3;6-13,15-16,21,23H,3-5,14,22H2,1-2H3;3-10,14-15,20,22H,11-13,21H2,1-2H3;5-11,13,23-24H,4,12H2,1-3H3;1-7,20H,8,19H2;1-8,16H,9,15H2;5*3H,1-2H3,(H,4,5)/p-5
InChIKeyMWRSGRZERJRPCQ-UHFFFAOYSA-I
XLogP28.23
TPSA486.02 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds33
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002412.13
LogP ≤ 528.23
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate)?
The IUPAC name of N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate) (CID 161491800) is N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate).
What is the SMILES notation for N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate)?
The canonical SMILES for N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate) is CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CC(C)CC(c2ccc(NCc3ccc(N)cc3)cc2)C1.CC1CC(Oc2ccc(NCc3ccc(N)cc3)cc2)CC(C)O1.CC1CCCC(c2ccc(NCc3ccc(N)cc3)cc2)C1C.CCOc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)ccc1C(F)(F)F.Nc1ccc(CNc2ccc(F)c(OC(F)(F)F)c2)cc1.Nc1ccc(CNc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate)?
The InChIKey is MWRSGRZERJRPCQ-UHFFFAOYSA-I. The full InChI is InChI=1S/2C21H28N2.C20H26N2O2.C19H23F3N2O3S.C14H12F4N2O.C13H13FN2.5C3H8O2S/c1-15-11-16(2)13-19(12-15)18-5-9-21(10-6-18)23-14-17-3-7-20(22)8-4-17;1-15-4-3-5-21(16(15)2)18-8-12-20(13-9-18)23-14-17-6-10-19(22)11-7-17;1-14-11-20(12-15(2)23-14)24-19-9-7-18(8-10-19)22-13-16-3-5-17(21)6-4-16;1-4-27-18-11-16(9-10-17(18)19(20,21)22)23-12-14-5-7-15(8-6-14)24-28(25,26)13(2)3;15-12-6-5-11(7-13(12)21-14(16,17)18)20-8-9-1-3-10(19)4-2-9;14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10;5*1-3(2)6(4)5/h3-10,15-16,19,23H,11-14,22H2,1-2H3;6-13,15-16,21,23H,3-5,14,22H2,1-2H3;3-10,14-15,20,22H,11-13,21H2,1-2H3;5-11,13,23-24H,4,12H2,1-3H3;1-7,20H,8,19H2;1-8,16H,9,15H2;5*3H,1-2H3,(H,4,5)/p-5.
What are the key properties of N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate)?
N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate) has a molecular weight of 2412.13 g/mol, XLogP of 28.23, 33 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide;4-[(4-fluoroanilino)methyl]aniline;pentakis(propane-2-sulfinate) is sourced from PubChem (CID 161491800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).