3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide

C14H22FN3O2 — CID 76911100

IUPAC3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCC(C)N(CCCO)Cc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C14H22FN3O2/c1-10(2)18(6-3-7-19)9-12-5-4-11(8-13(12)15)14(16)17-20/h4-5,8,10,19-20H,3,6-7,9H2,1-2H3,(H2,16,17)
InChIKeyKKAHXACQHXOHIS-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.51
Rot. Bonds7

About 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 76911100) has the molecular formula C14H22FN3O2 and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID76911100
Molecular FormulaC14H22FN3O2
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Name3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCC(C)N(CCCO)Cc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C14H22FN3O2/c1-10(2)18(6-3-7-19)9-12-5-4-11(8-13(12)15)14(16)17-20/h4-5,8,10,19-20H,3,6-7,9H2,1-2H3,(H2,16,17)
InChIKeyKKAHXACQHXOHIS-UHFFFAOYSA-N
XLogP1.51
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide (CID 76911100) is 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide is CC(C)N(CCCO)Cc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is KKAHXACQHXOHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2/c1-10(2)18(6-3-7-19)9-12-5-4-11(8-13(12)15)14(16)17-20/h4-5,8,10,19-20H,3,6-7,9H2,1-2H3,(H2,16,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 283.35 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 76911100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).