5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide

C12H15F4N3O — CID 107480310

IUPAC5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CN(CCO)CC(F)(F)F
InChIInChI=1S/C12H15F4N3O/c13-9-2-1-8(10(5-9)11(17)18)6-19(3-4-20)7-12(14,15)16/h1-2,5,20H,3-4,6-7H2,(H3,17,18)
InChIKeyAEEMVQTXVVGKFV-UHFFFAOYSA-N
MW293.26 g/mol
LogP1.47
Rot. Bonds6

About 5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide

5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide (PubChem CID 107480310) has the molecular formula C12H15F4N3O and a molecular weight of 293.26 g/mol. Its IUPAC name is 5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
PubChem CID107480310
Molecular FormulaC12H15F4N3O
Molecular Weight293.26 g/mol
Exact Mass293.12
IUPAC Name5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CN(CCO)CC(F)(F)F
InChIInChI=1S/C12H15F4N3O/c13-9-2-1-8(10(5-9)11(17)18)6-19(3-4-20)7-12(14,15)16/h1-2,5,20H,3-4,6-7H2,(H3,17,18)
InChIKeyAEEMVQTXVVGKFV-UHFFFAOYSA-N
XLogP1.47
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide (CID 107480310) is 5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1CN(CCO)CC(F)(F)F.
What is the InChIKey of 5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The InChIKey is AEEMVQTXVVGKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N3O/c13-9-2-1-8(10(5-9)11(17)18)6-19(3-4-20)7-12(14,15)16/h1-2,5,20H,3-4,6-7H2,(H3,17,18).
What are the key properties of 5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide has a molecular weight of 293.26 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 107480310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).