2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide

C13H18FN3O2 — CID 107116369

IUPAC2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CN2CCC(O)CC2)c1F
InChIInChI=1S/C13H18FN3O2/c14-12-9(2-1-3-11(12)13(15)16-19)8-17-6-4-10(18)5-7-17/h1-3,10,18-19H,4-8H2,(H2,15,16)
InChIKeyWZLMGVAKEKADCB-UHFFFAOYSA-N
MW267.30 g/mol
LogP0.88
Rot. Bonds3

About 2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide

2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide (PubChem CID 107116369) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
PubChem CID107116369
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CN2CCC(O)CC2)c1F
InChIInChI=1S/C13H18FN3O2/c14-12-9(2-1-3-11(12)13(15)16-19)8-17-6-4-10(18)5-7-17/h1-3,10,18-19H,4-8H2,(H2,15,16)
InChIKeyWZLMGVAKEKADCB-UHFFFAOYSA-N
XLogP0.88
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 50.88
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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Related Compounds

2-fluoro-N'-hydroxy-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 107117406
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117227
2-fluoro-N'-hydroxy-3-[(3-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 107117521
3-[(3-ethoxypiperidin-1-yl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116507
N'-hydroxy-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 77073352
N'-hydroxy-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]benzenecarboximidamide
CID 82015571
2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide
CID 107116916
2-[(4-tert-butylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76934516
2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115736
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
2-fluoro-N'-hydroxy-3-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
CID 106256785
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide (CID 107116369) is 2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide is N/C(=N/O)c1cccc(CN2CCC(O)CC2)c1F.
What is the InChIKey of 2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide?
The InChIKey is WZLMGVAKEKADCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c14-12-9(2-1-3-11(12)13(15)16-19)8-17-6-4-10(18)5-7-17/h1-3,10,18-19H,4-8H2,(H2,15,16).
What are the key properties of 2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide?
2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide has a molecular weight of 267.30 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 107116369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).