3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide

C12H16FN3O — CID 112625734

IUPAC3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(CO)C2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-10-5-9(12(14)15)1-2-11(10)16-4-3-8(6-16)7-17/h1-2,5,8,17H,3-4,6-7H2,(H3,14,15)
InChIKeyRIGPEYURVTXQRD-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.93
Rot. Bonds3

About 3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide

3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide (PubChem CID 112625734) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
PubChem CID112625734
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(CO)C2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-10-5-9(12(14)15)1-2-11(10)16-4-3-8(6-16)7-17/h1-2,5,8,17H,3-4,6-7H2,(H3,14,15)
InChIKeyRIGPEYURVTXQRD-UHFFFAOYSA-N
XLogP0.93
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.93
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-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253493
3-fluoro-4-(3-propylpyrrolidin-1-yl)benzenecarboximidamide
CID 113417637
3-fluoro-4-(4-methoxypiperidin-1-yl)benzenecarboximidamide
CID 43658309
3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 43657969
4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorobenzenecarboximidamide
CID 61441546
3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 66391530
[1-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626287
4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarboximidamide
CID 43658320
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253607
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide
CID 81096252
[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanol
CID 64868848
4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 113417510

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide (CID 112625734) is 3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCC(CO)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The InChIKey is RIGPEYURVTXQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-10-5-9(12(14)15)1-2-11(10)16-4-3-8(6-16)7-17/h1-2,5,8,17H,3-4,6-7H2,(H3,14,15).
What are the key properties of 3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide has a molecular weight of 237.28 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 112625734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).