3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide

C14H20FN3O2 — CID 77031208

IUPAC3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCCC2CCCO2)c(F)c1
InChIInChI=1S/C14H20FN3O2/c15-13-8-10(14(16)18-19)3-4-11(13)9-17-6-5-12-2-1-7-20-12/h3-4,8,12,17,19H,1-2,5-7,9H2,(H2,16,18)
InChIKeyFAUIJRAYDYFHRG-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.58
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide (PubChem CID 77031208) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
PubChem CID77031208
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCCC2CCCO2)c(F)c1
InChIInChI=1S/C14H20FN3O2/c15-13-8-10(14(16)18-19)3-4-11(13)9-17-6-5-12-2-1-7-20-12/h3-4,8,12,17,19H,1-2,5-7,9H2,(H2,16,18)
InChIKeyFAUIJRAYDYFHRG-UHFFFAOYSA-N
XLogP1.58
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77032733
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide
CID 76995430
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 77031243
N-[(4-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62134783
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106034153
4-fluoro-2-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 103948092
N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60766476
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide (CID 77031208) is 3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide is NC(=NO)c1ccc(CNCCC2CCCO2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide?
The InChIKey is FAUIJRAYDYFHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c15-13-8-10(14(16)18-19)3-4-11(13)9-17-6-5-12-2-1-7-20-12/h3-4,8,12,17,19H,1-2,5-7,9H2,(H2,16,18).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide has a molecular weight of 281.33 g/mol, XLogP of 1.58, 6 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-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77031208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).