3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide

C14H22FN3O2 — CID 77028236

IUPAC3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide
SMILESCCC(CC)(CO)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C14H22FN3O2/c1-3-14(4-2,9-19)17-8-11-6-5-10(7-12(11)15)13(16)18-20/h5-7,17,19-20H,3-4,8-9H2,1-2H3,(H2,16,18)
InChIKeyQTVRATWWZVCAHU-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.56
Rot. Bonds7

About 3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide (PubChem CID 77028236) has the molecular formula C14H22FN3O2 and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide
PubChem CID77028236
Molecular FormulaC14H22FN3O2
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Name3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide
SMILESCCC(CC)(CO)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C14H22FN3O2/c1-3-14(4-2,9-19)17-8-11-6-5-10(7-12(11)15)13(16)18-20/h5-7,17,19-20H,3-4,8-9H2,1-2H3,(H2,16,18)
InChIKeyQTVRATWWZVCAHU-UHFFFAOYSA-N
XLogP1.56
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.56
H-Bond Donors ≤ 54
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-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide (CID 77028236) is 3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide is CCC(CC)(CO)NCc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide?
The InChIKey is QTVRATWWZVCAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2/c1-3-14(4-2,9-19)17-8-11-6-5-10(7-12(11)15)13(16)18-20/h5-7,17,19-20H,3-4,8-9H2,1-2H3,(H2,16,18).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide has a molecular weight of 283.35 g/mol, XLogP of 1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77028236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).