3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide

C14H20FN3O3 — CID 106299236

IUPAC3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)cc(CNC2(CO)CCOCC2)c1
InChIInChI=1S/C14H20FN3O3/c15-12-6-10(5-11(7-12)13(16)18-20)8-17-14(9-19)1-3-21-4-2-14/h5-7,17,19-20H,1-4,8-9H2,(H2,16,18)
InChIKeyAEORMOZYNBNFQN-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.55
Rot. Bonds5

About 3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide (PubChem CID 106299236) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide
PubChem CID106299236
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)cc(CNC2(CO)CCOCC2)c1
InChIInChI=1S/C14H20FN3O3/c15-12-6-10(5-11(7-12)13(16)18-20)8-17-14(9-19)1-3-21-4-2-14/h5-7,17,19-20H,1-4,8-9H2,(H2,16,18)
InChIKeyAEORMOZYNBNFQN-UHFFFAOYSA-N
XLogP0.55
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 18766198
N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 73462279
3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide
CID 64329345
5-fluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide
CID 64332070
3-fluoro-N'-hydroxy-4-[[(2-hydroxycyclohexyl)amino]methyl]benzenecarboximidamide
CID 77027204
3-fluoro-N'-hydroxy-4-[(oxan-4-ylmethylamino)methyl]benzenecarboximidamide
CID 77027229
3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide
CID 77027333
3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide
CID 77028031
3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide
CID 77028236
5-fluoro-N'-hydroxy-2-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide
CID 77028666
3-fluoro-N'-hydroxy-4-[(oxan-3-ylamino)methyl]benzenecarboximidamide
CID 77028709
3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide
CID 77028803

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide (CID 106299236) is 3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide is N/C(=N/O)c1cc(F)cc(CNC2(CO)CCOCC2)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide?
The InChIKey is AEORMOZYNBNFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c15-12-6-10(5-11(7-12)13(16)18-20)8-17-14(9-19)1-3-21-4-2-14/h5-7,17,19-20H,1-4,8-9H2,(H2,16,18).
What are the key properties of 3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide has a molecular weight of 297.33 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106299236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).