3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide

C13H17F4N3O — CID 76912514

IUPAC3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
SMILESCCCN(Cc1ccc(C(N)=NO)cc1F)CC(F)(F)F
InChIInChI=1S/C13H17F4N3O/c1-2-5-20(8-13(15,16)17)7-10-4-3-9(6-11(10)14)12(18)19-21/h3-4,6,21H,2,5,7-8H2,1H3,(H2,18,19)
InChIKeySCNBQAQSUMZZAI-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.69
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide (PubChem CID 76912514) has the molecular formula C13H17F4N3O and a molecular weight of 307.29 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
PubChem CID76912514
Molecular FormulaC13H17F4N3O
Molecular Weight307.29 g/mol
Exact Mass307.13
IUPAC Name3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
SMILESCCCN(Cc1ccc(C(N)=NO)cc1F)CC(F)(F)F
InChIInChI=1S/C13H17F4N3O/c1-2-5-20(8-13(15,16)17)7-10-4-3-9(6-11(10)14)12(18)19-21/h3-4,6,21H,2,5,7-8H2,1H3,(H2,18,19)
InChIKeySCNBQAQSUMZZAI-UHFFFAOYSA-N
XLogP2.69
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.69
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

4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 79379614
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666897
ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399364
4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76912069
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide
CID 24708972
3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 82955096
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24705768
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43615816
3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
CID 43128405
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60892532

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide (CID 76912514) is 3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide is CCCN(Cc1ccc(C(N)=NO)cc1F)CC(F)(F)F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The InChIKey is SCNBQAQSUMZZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O/c1-2-5-20(8-13(15,16)17)7-10-4-3-9(6-11(10)14)12(18)19-21/h3-4,6,21H,2,5,7-8H2,1H3,(H2,18,19).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide has a molecular weight of 307.29 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 76912514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).