3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide

C12H15ClF3N3O — CID 102666897

IUPAC3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCN(Cc1ccc(/C(N)=N/O)cc1Cl)CC(F)(F)F
InChIInChI=1S/C12H15ClF3N3O/c1-2-19(7-12(14,15)16)6-9-4-3-8(5-10(9)13)11(17)18-20/h3-5,20H,2,6-7H2,1H3,(H2,17,18)
InChIKeyNYBGPEFMJZVREN-UHFFFAOYSA-N
MW309.72 g/mol
LogP2.82
Rot. Bonds5

About 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide

3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 102666897) has the molecular formula C12H15ClF3N3O and a molecular weight of 309.72 g/mol. Its IUPAC name is 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID102666897
Molecular FormulaC12H15ClF3N3O
Molecular Weight309.72 g/mol
Exact Mass309.09
IUPAC Name3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCN(Cc1ccc(/C(N)=N/O)cc1Cl)CC(F)(F)F
InChIInChI=1S/C12H15ClF3N3O/c1-2-19(7-12(14,15)16)6-9-4-3-8(5-10(9)13)11(17)18-20/h3-5,20H,2,6-7H2,1H3,(H2,17,18)
InChIKeyNYBGPEFMJZVREN-UHFFFAOYSA-N
XLogP2.82
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 52.82
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 102666186
3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666899
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 76912514
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 79379614
2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55010997
3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666302
3-chloro-4-[[cyclopropyl(propyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666807
2,4-dichloro-6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82981653
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86683498
3-chloro-4-[(N,2-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666909

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide (CID 102666897) is 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide is CCN(Cc1ccc(/C(N)=N/O)cc1Cl)CC(F)(F)F.
What is the InChIKey of 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is NYBGPEFMJZVREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O/c1-2-19(7-12(14,15)16)6-9-4-3-8(5-10(9)13)11(17)18-20/h3-5,20H,2,6-7H2,1H3,(H2,17,18).
What are the key properties of 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 309.72 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102666897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).