3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide

C12H17FN2O — CID 29002993

IUPAC3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COC(C)(C)C)c(F)c1
InChIInChI=1S/C12H17FN2O/c1-12(2,3)16-7-9-5-4-8(11(14)15)6-10(9)13/h4-6H,7H2,1-3H3,(H3,14,15)
InChIKeyYOMRKMRLWUQHMD-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.42
Rot. Bonds3

About 3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide

3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide (PubChem CID 29002993) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide
PubChem CID29002993
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COC(C)(C)C)c(F)c1
InChIInChI=1S/C12H17FN2O/c1-12(2,3)16-7-9-5-4-8(11(14)15)6-10(9)13/h4-6H,7H2,1-3H3,(H3,14,15)
InChIKeyYOMRKMRLWUQHMD-UHFFFAOYSA-N
XLogP2.42
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methylpropan-2-yl)oxymethyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide (CID 29002993) is 3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(COC(C)(C)C)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide?
The InChIKey is YOMRKMRLWUQHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-12(2,3)16-7-9-5-4-8(11(14)15)6-10(9)13/h4-6H,7H2,1-3H3,(H3,14,15).
What are the key properties of 3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide?
3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide has a molecular weight of 224.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 29002993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).