3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide

C16H16F3IN4O2 — CID 111058728

IUPAC3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESI.NC(=O)c1cccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H15F3N4O2.HI/c17-16(18,19)25-13-6-4-12(5-7-13)23-15(21)22-9-10-2-1-3-11(8-10)14(20)24;/h1-8H,9H2,(H2,20,24)(H3,21,22,23);1H
InChIKeyMWYXITXTMJRQBP-UHFFFAOYSA-N
MW480.23 g/mol
LogP3.23
Rot. Bonds5

About 3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide

3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111058728) has the molecular formula C16H16F3IN4O2 and a molecular weight of 480.23 g/mol. Its IUPAC name is 3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111058728
Molecular FormulaC16H16F3IN4O2
Molecular Weight480.23 g/mol
Exact Mass480.03
IUPAC Name3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESI.NC(=O)c1cccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H15F3N4O2.HI/c17-16(18,19)25-13-6-4-12(5-7-13)23-15(21)22-9-10-2-1-3-11(8-10)14(20)24;/h1-8H,9H2,(H2,20,24)(H3,21,22,23);1H
InChIKeyMWYXITXTMJRQBP-UHFFFAOYSA-N
XLogP3.23
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.23
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076648
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111083065
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111817604
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817069
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819584
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086703
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111079128

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111058728) is 3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide is I.NC(=O)c1cccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is MWYXITXTMJRQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2.HI/c17-16(18,19)25-13-6-4-12(5-7-13)23-15(21)22-9-10-2-1-3-11(8-10)14(20)24;/h1-8H,9H2,(H2,20,24)(H3,21,22,23);1H.
What are the key properties of 3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 480.23 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111058728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).