N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide

C17H17F6N5O — CID 142468180

IUPACN'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
SMILESN/C(=N\N(N)CCOC(F)(F)F)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F6N5O/c18-16(19,20)11-5-7-12(8-6-11)26-14-4-2-1-3-13(14)15(24)27-28(25)9-10-29-17(21,22)23/h1-8,26H,9-10,25H2,(H2,24,27)
InChIKeyGUQBWTMXNFJLJJ-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.78
Rot. Bonds7

About N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide

N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide (PubChem CID 142468180) has the molecular formula C17H17F6N5O and a molecular weight of 421.35 g/mol. Its IUPAC name is N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
PubChem CID142468180
Molecular FormulaC17H17F6N5O
Molecular Weight421.35 g/mol
Exact Mass421.13
IUPAC NameN'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
SMILESN/C(=N\N(N)CCOC(F)(F)F)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F6N5O/c18-16(19,20)11-5-7-12(8-6-11)26-14-4-2-1-3-13(14)15(24)27-28(25)9-10-29-17(21,22)23/h1-8,26H,9-10,25H2,(H2,24,27)
InChIKeyGUQBWTMXNFJLJJ-UHFFFAOYSA-N
XLogP3.78
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane
CID 142468067
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
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane
CID 142468083
N'-[amino(pyridin-2-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142467978
N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468007
N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide
CID 142468367
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468277
tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate
CID 142468292
N'-[amino(2-hydroxyethyl)amino]-2-(2,5-difluoroanilino)benzenecarboximidamide
CID 142468164
2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 146402505

Frequently Asked Questions

What is the IUPAC name of N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The IUPAC name of N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide (CID 142468180) is N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide.
What is the SMILES notation for N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The canonical SMILES for N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide is N/C(=N\N(N)CCOC(F)(F)F)c1ccccc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The InChIKey is GUQBWTMXNFJLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N5O/c18-16(19,20)11-5-7-12(8-6-11)26-14-4-2-1-3-13(14)15(24)27-28(25)9-10-29-17(21,22)23/h1-8,26H,9-10,25H2,(H2,24,27).
What are the key properties of N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide has a molecular weight of 421.35 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide is sourced from PubChem (CID 142468180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).