3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide

C13H18FN3O — CID 112625806

IUPAC3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)cc(CN2CCC(CO)C2)c1
InChIInChI=1S/C13H18FN3O/c14-12-4-10(3-11(5-12)13(15)16)7-17-2-1-9(6-17)8-18/h3-5,9,18H,1-2,6-8H2,(H3,15,16)
InChIKeyPGTRCBOFYAXPHB-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.92
Rot. Bonds4

About 3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide

3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 112625806) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID112625806
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)cc(CN2CCC(CO)C2)c1
InChIInChI=1S/C13H18FN3O/c14-12-4-10(3-11(5-12)13(15)16)7-17-2-1-9(6-17)8-18/h3-5,9,18H,1-2,6-8H2,(H3,15,16)
InChIKeyPGTRCBOFYAXPHB-UHFFFAOYSA-N
XLogP0.92
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.92
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

4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625797
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-5-fluorobenzenecarboximidamide
CID 115560114
3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 102781535
3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797728
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43246163
[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol
CID 112649123
3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625734
1-[(3,5-difluorophenyl)methyl]piperidine-4-carboximidamide
CID 105403809
4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboximidamide
CID 114797902
3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253493
(3R,4R)-1-[(3,5-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134702526
3-(2-cyclobutylethoxymethyl)-5-fluorobenzenecarboximidamide
CID 106202137

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 112625806) is 3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(F)cc(CN2CCC(CO)C2)c1.
What is the InChIKey of 3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is PGTRCBOFYAXPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c14-12-4-10(3-11(5-12)13(15)16)7-17-2-1-9(6-17)8-18/h3-5,9,18H,1-2,6-8H2,(H3,15,16).
What are the key properties of 3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 251.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 112625806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).