3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide

C12H16FN3O — CID 55130589

IUPAC3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC(O)C2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-11-5-8(12(14)15)1-2-9(11)6-16-4-3-10(17)7-16/h1-2,5,10,17H,3-4,6-7H2,(H3,14,15)
InChIKeyGKCQYUBQENLETP-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.68
Rot. Bonds3

About 3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide

3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide (PubChem CID 55130589) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
PubChem CID55130589
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC(O)C2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-11-5-8(12(14)15)1-2-9(11)6-16-4-3-10(17)7-16/h1-2,5,10,17H,3-4,6-7H2,(H3,14,15)
InChIKeyGKCQYUBQENLETP-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
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-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667905
3-fluoro-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 79031716
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3-fluorobenzenecarboximidamide
CID 79188251
3-fluoro-4-[(4-propylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 24709254
4-[(3,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483636
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 102878603
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 61434714
3-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carboximidamide
CID 62943758
3-fluoro-4-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide
CID 114681500
3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 62468640
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 107452258
3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide
CID 24691944

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide (CID 55130589) is 3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCC(O)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide?
The InChIKey is GKCQYUBQENLETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-11-5-8(12(14)15)1-2-9(11)6-16-4-3-10(17)7-16/h1-2,5,10,17H,3-4,6-7H2,(H3,14,15).
What are the key properties of 3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide?
3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide has a molecular weight of 237.28 g/mol, XLogP of 0.68, 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-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 55130589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).