2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane

C21H31F3N6O2 — CID 142468083

IUPAC2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane
SMILESCC.CCC.N/C(=N\N(N)CC(=O)NO)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N6O2.C3H8.C2H6/c17-16(18,19)10-5-7-11(8-6-10)22-13-4-2-1-3-12(13)15(20)23-25(21)9-14(26)24-27;1-3-2;1-2/h1-8,22,27H,9,21H2,(H2,20,23)(H,24,26);3H2,1-2H3;1-2H3
InChIKeyXLJJBKGKTYFBMB-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.19
Rot. Bonds6

About 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane

2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane (PubChem CID 142468083) has the molecular formula C21H31F3N6O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane.

Molecular Properties

Compound Name2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane
PubChem CID142468083
Molecular FormulaC21H31F3N6O2
Molecular Weight456.51 g/mol
Exact Mass456.25
IUPAC Name2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane
SMILESCC.CCC.N/C(=N\N(N)CC(=O)NO)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N6O2.C3H8.C2H6/c17-16(18,19)10-5-7-11(8-6-10)22-13-4-2-1-3-12(13)15(20)23-25(21)9-14(26)24-27;1-3-2;1-2/h1-8,22,27H,9,21H2,(H2,20,23)(H,24,26);3H2,1-2H3;1-2H3
InChIKeyXLJJBKGKTYFBMB-UHFFFAOYSA-N
XLogP4.19
TPSA129.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide
CID 142468084
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide
CID 142468369
N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468180
N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane
CID 142468067
N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468277
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate
CID 142468292
N'-[amino(pyridin-2-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142467978
N'-[amino-(2-cyclopropyl-2-oxoethyl)amino]-2-(4-ethylanilino)benzenecarboximidamide
CID 142468317
N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468007
ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate
CID 155211832
ethane;formamide;N-(1-hydroxyethyl)-2-[4-(trifluoromethyl)anilino]benzamide
CID 155713070

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane?
The IUPAC name of 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane (CID 142468083) is 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane.
What is the SMILES notation for 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane?
The canonical SMILES for 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane is CC.CCC.N/C(=N\N(N)CC(=O)NO)c1ccccc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane?
The InChIKey is XLJJBKGKTYFBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O2.C3H8.C2H6/c17-16(18,19)10-5-7-11(8-6-10)22-13-4-2-1-3-12(13)15(20)23-25(21)9-14(26)24-27;1-3-2;1-2/h1-8,22,27H,9,21H2,(H2,20,23)(H,24,26);3H2,1-2H3;1-2H3.
What are the key properties of 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane?
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane has a molecular weight of 456.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane is sourced from PubChem (CID 142468083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).