3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide

C14H20FN3O2 — CID 77028031

IUPAC3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNC2(CO)CCCC2)c(F)c1
InChIInChI=1S/C14H20FN3O2/c15-12-7-10(13(16)18-20)3-4-11(12)8-17-14(9-19)5-1-2-6-14/h3-4,7,17,19-20H,1-2,5-6,8-9H2,(H2,16,18)
InChIKeyXXEHECLKZCLTCE-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.31
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide (PubChem CID 77028031) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide
PubChem CID77028031
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNC2(CO)CCCC2)c(F)c1
InChIInChI=1S/C14H20FN3O2/c15-12-7-10(13(16)18-20)3-4-11(12)8-17-14(9-19)5-1-2-6-14/h3-4,7,17,19-20H,1-2,5-6,8-9H2,(H2,16,18)
InChIKeyXXEHECLKZCLTCE-UHFFFAOYSA-N
XLogP1.31
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.31
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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Related Compounds

N'-hydroxy-3-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide
CID 77028030
[1-[(4-bromo-2-fluorophenyl)methylamino]cyclobutyl]methanol
CID 115733345
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
4-fluoro-3-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 107452835
[1-[(2-fluorophenyl)methylamino]cyclohexyl]methanol
CID 55082363
4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029354
3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032625

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide (CID 77028031) is 3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide is NC(=NO)c1ccc(CNC2(CO)CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide?
The InChIKey is XXEHECLKZCLTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c15-12-7-10(13(16)18-20)3-4-11(12)8-17-14(9-19)5-1-2-6-14/h3-4,7,17,19-20H,1-2,5-6,8-9H2,(H2,16,18).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide has a molecular weight of 281.33 g/mol, XLogP of 1.31, 5 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-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77028031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).