methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate

C11H12F3N3O — CID 143400095

IUPACmethyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate
SMILES[H]/N=C(/Cc1ccc(C(F)(F)F)cc1N)O/C=N/C
InChIInChI=1S/C11H12F3N3O/c1-17-6-18-10(16)4-7-2-3-8(5-9(7)15)11(12,13)14/h2-3,5-6,16H,4,15H2,1H3/b16-10-,17-6+
InChIKeySUNXKPZLYHLNKW-JPBXHXQBSA-N
MW259.23 g/mol
LogP2.48
Rot. Bonds3

About methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate

methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate (PubChem CID 143400095) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate.

Molecular Properties

Compound Namemethyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate
PubChem CID143400095
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Namemethyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate
SMILES[H]/N=C(/Cc1ccc(C(F)(F)F)cc1N)O/C=N/C
InChIInChI=1S/C11H12F3N3O/c1-17-6-18-10(16)4-7-2-3-8(5-9(7)15)11(12,13)14/h2-3,5-6,16H,4,15H2,1H3/b16-10-,17-6+
InChIKeySUNXKPZLYHLNKW-JPBXHXQBSA-N
XLogP2.48
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propyl-5-(trifluoromethyl)aniline
CID 105455059
2-[2-(methylamino)ethyl]-5-(trifluoromethyl)aniline
CID 105472048
2-[2-(ethylamino)ethyl]-5-(trifluoromethyl)aniline
CID 174478916
2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide
CID 158087990
2-prop-2-ynimidoyl-5-(trifluoromethyl)aniline
CID 154679693
1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine
CID 57230854
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile
CID 117049296
acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide
CID 161150838
ethyl 2-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate
CID 142411252
2-[2-chloro-5-(trifluoromethyl)phenyl]ethanimidamide
CID 91755508
4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide
CID 82007494
2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide
CID 43275185

Frequently Asked Questions

What is the IUPAC name of methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate?
The IUPAC name of methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate (CID 143400095) is methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate.
What is the SMILES notation for methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate?
The canonical SMILES for methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate is [H]/N=C(/Cc1ccc(C(F)(F)F)cc1N)O/C=N/C.
What is the InChIKey of methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate?
The InChIKey is SUNXKPZLYHLNKW-JPBXHXQBSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-17-6-18-10(16)4-7-2-3-8(5-9(7)15)11(12,13)14/h2-3,5-6,16H,4,15H2,1H3/b16-10-,17-6+.
What are the key properties of methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate?
methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate has a molecular weight of 259.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyliminomethyl 2-[2-amino-4-(trifluoromethyl)phenyl]ethanimidate is sourced from PubChem (CID 143400095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).