3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide

C12H16FN3O2 — CID 81204048

IUPAC3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCOC(CO)C2)c(F)c1
InChIInChI=1S/C12H16FN3O2/c13-10-5-8(12(14)15)1-2-11(10)16-3-4-18-9(6-16)7-17/h1-2,5,9,17H,3-4,6-7H2,(H3,14,15)
InChIKeyYYDDPTZLDLNFGJ-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.31
Rot. Bonds3

About 3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide

3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide (PubChem CID 81204048) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide
PubChem CID81204048
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCOC(CO)C2)c(F)c1
InChIInChI=1S/C12H16FN3O2/c13-10-5-8(12(14)15)1-2-11(10)16-3-4-18-9(6-16)7-17/h1-2,5,9,17H,3-4,6-7H2,(H3,14,15)
InChIKeyYYDDPTZLDLNFGJ-UHFFFAOYSA-N
XLogP0.31
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide (CID 81204048) is 3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCOC(CO)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide?
The InChIKey is YYDDPTZLDLNFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-10-5-8(12(14)15)1-2-11(10)16-3-4-18-9(6-16)7-17/h1-2,5,9,17H,3-4,6-7H2,(H3,14,15).
What are the key properties of 3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide?
3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide has a molecular weight of 253.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 81204048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).