N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide

C105H169F9N13O15S6-5 — CID 159966070

IUPACN-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2c(F)cc(F)cc2F)CC1.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-].COc1ccc(NCC2CCC(N)CC2)cc1.Cc1cc(NCC2CCC(N)CC2)cc(F)c1N1C[C@@H](C)O[C@@H](C)C1.NC1CCC(CNc2ccc(OC(F)(F)F)cc2)CC1.NC1CCC(CNc2cccc(F)c2)CC1.NC1CCC(CNc2ccccc2F)CC1
InChIInChI=1S/C20H32FN3O.C16H23F3N2O2S.C14H19F3N2O.C14H22N2O.2C13H19FN2.5C3H8O2S/c1-13-8-18(23-10-16-4-6-17(22)7-5-16)9-19(21)20(13)24-11-14(2)25-15(3)12-24;1-10(2)24(22,23)21-13-5-3-11(4-6-13)9-20-16-14(18)7-12(17)8-15(16)19;15-14(16,17)20-13-7-5-12(6-8-13)19-9-10-1-3-11(18)4-2-10;1-17-14-8-6-13(7-9-14)16-10-11-2-4-12(15)5-3-11;14-11-2-1-3-13(8-11)16-9-10-4-6-12(15)7-5-10;14-12-3-1-2-4-13(12)16-9-10-5-7-11(15)8-6-10;5*1-3(2)6(4)5/h8-9,14-17,23H,4-7,10-12,22H2,1-3H3;7-8,10-11,13,20-21H,3-6,9H2,1-2H3;5-8,10-11,19H,1-4,9,18H2;6-9,11-12,16H,2-5,10,15H2,1H3;1-3,8,10,12,16H,4-7,9,15H2;1-4,10-11,16H,5-9,15H2;5*3H,1-2H3,(H,4,5)/p-5/t14-,15+,16?,17?;;;;;;;;;;
InChIKeyBPOBDHDIKDDMCE-VNFYINBRSA-I
MW2216.97 g/mol
LogP20.10
Rot. Bonds29

About N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide

N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 159966070) has the molecular formula C105H169F9N13O15S6-5 and a molecular weight of 2216.97 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID159966070
Molecular FormulaC105H169F9N13O15S6-5
Molecular Weight2216.97 g/mol
Exact Mass2215.11
IUPAC NameN-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2c(F)cc(F)cc2F)CC1.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-].COc1ccc(NCC2CCC(N)CC2)cc1.Cc1cc(NCC2CCC(N)CC2)cc(F)c1N1C[C@@H](C)O[C@@H](C)C1.NC1CCC(CNc2ccc(OC(F)(F)F)cc2)CC1.NC1CCC(CNc2cccc(F)c2)CC1.NC1CCC(CNc2ccccc2F)CC1
InChIInChI=1S/C20H32FN3O.C16H23F3N2O2S.C14H19F3N2O.C14H22N2O.2C13H19FN2.5C3H8O2S/c1-13-8-18(23-10-16-4-6-17(22)7-5-16)9-19(21)20(13)24-11-14(2)25-15(3)12-24;1-10(2)24(22,23)21-13-5-3-11(4-6-13)9-20-16-14(18)7-12(17)8-15(16)19;15-14(16,17)20-13-7-5-12(6-8-13)19-9-10-1-3-11(18)4-2-10;1-17-14-8-6-13(7-9-14)16-10-11-2-4-12(15)5-3-11;14-11-2-1-3-13(8-11)16-9-10-4-6-12(15)7-5-10;14-12-3-1-2-4-13(12)16-9-10-5-7-11(15)8-6-10;5*1-3(2)6(4)5/h8-9,14-17,23H,4-7,10-12,22H2,1-3H3;7-8,10-11,13,20-21H,3-6,9H2,1-2H3;5-8,10-11,19H,1-4,9,18H2;6-9,11-12,16H,2-5,10,15H2,1H3;1-3,8,10,12,16H,4-7,9,15H2;1-4,10-11,16H,5-9,15H2;5*3H,1-2H3,(H,4,5)/p-5/t14-,15+,16?,17?;;;;;;;;;;
InChIKeyBPOBDHDIKDDMCE-VNFYINBRSA-I
XLogP20.10
TPSA480.03 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002216.97
LogP ≤ 520.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide (CID 159966070) is N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCC(CNc2c(F)cc(F)cc2F)CC1.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-].COc1ccc(NCC2CCC(N)CC2)cc1.Cc1cc(NCC2CCC(N)CC2)cc(F)c1N1C[C@@H](C)O[C@@H](C)C1.NC1CCC(CNc2ccc(OC(F)(F)F)cc2)CC1.NC1CCC(CNc2cccc(F)c2)CC1.NC1CCC(CNc2ccccc2F)CC1.
What is the InChIKey of N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is BPOBDHDIKDDMCE-VNFYINBRSA-I. The full InChI is InChI=1S/C20H32FN3O.C16H23F3N2O2S.C14H19F3N2O.C14H22N2O.2C13H19FN2.5C3H8O2S/c1-13-8-18(23-10-16-4-6-17(22)7-5-16)9-19(21)20(13)24-11-14(2)25-15(3)12-24;1-10(2)24(22,23)21-13-5-3-11(4-6-13)9-20-16-14(18)7-12(17)8-15(16)19;15-14(16,17)20-13-7-5-12(6-8-13)19-9-10-1-3-11(18)4-2-10;1-17-14-8-6-13(7-9-14)16-10-11-2-4-12(15)5-3-11;14-11-2-1-3-13(8-11)16-9-10-4-6-12(15)7-5-10;14-12-3-1-2-4-13(12)16-9-10-5-7-11(15)8-6-10;5*1-3(2)6(4)5/h8-9,14-17,23H,4-7,10-12,22H2,1-3H3;7-8,10-11,13,20-21H,3-6,9H2,1-2H3;5-8,10-11,19H,1-4,9,18H2;6-9,11-12,16H,2-5,10,15H2,1H3;1-3,8,10,12,16H,4-7,9,15H2;1-4,10-11,16H,5-9,15H2;5*3H,1-2H3,(H,4,5)/p-5/t14-,15+,16?,17?;;;;;;;;;;.
What are the key properties of N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide?
N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 2216.97 g/mol, XLogP of 20.10, 29 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-methylaniline;N-[(4-aminocyclohexyl)methyl]-2-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-3-fluoroaniline;N-[(4-aminocyclohexyl)methyl]-4-methoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethoxy)aniline;pentakis(propane-2-sulfinate);N-[4-[(2,4,6-trifluoroanilino)methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 159966070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).