2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide

C14H20FN3O — CID 107117747

IUPAC2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCC(CO)CC2)c1F
InChIInChI=1S/C14H20FN3O/c15-13-11(2-1-3-12(13)14(16)17)8-18-6-4-10(9-19)5-7-18/h1-3,10,19H,4-9H2,(H3,16,17)
InChIKeyMYNYFVYHBAIBIT-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.31
Rot. Bonds4

About 2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide

2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 107117747) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
PubChem CID107117747
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCC(CO)CC2)c1F
InChIInChI=1S/C14H20FN3O/c15-13-11(2-1-3-12(13)14(16)17)8-18-6-4-10(9-19)5-7-18/h1-3,10,19H,4-9H2,(H3,16,17)
InChIKeyMYNYFVYHBAIBIT-UHFFFAOYSA-N
XLogP1.31
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107117878
2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43590347
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107117979
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43246163
3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107118005
3-(cyclopropylmethoxymethyl)-2-fluorobenzenecarboximidamide
CID 107118142
2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115536
2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 64599345
2-fluoro-3-(1,2,4-triazol-1-ylmethyl)benzenecarboximidamide
CID 107118050
2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 107116369
3-(cyclohexyloxymethyl)-2-fluorobenzenecarboximidamide
CID 107118103
3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117850

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide (CID 107117747) is 2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CCC(CO)CC2)c1F.
What is the InChIKey of 2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is MYNYFVYHBAIBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c15-13-11(2-1-3-12(13)14(16)17)8-18-6-4-10(9-19)5-7-18/h1-3,10,19H,4-9H2,(H3,16,17).
What are the key properties of 2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 265.33 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 107117747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).