3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide

C13H19FN2O — CID 24697715

IUPAC3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCC(C)C)c(F)c1
InChIInChI=1S/C13H19FN2O/c1-9(2)5-6-17-8-11-4-3-10(13(15)16)7-12(11)14/h3-4,7,9H,5-6,8H2,1-2H3,(H3,15,16)
InChIKeyWISSMBLBQXKRDZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.67
Rot. Bonds6

About 3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide

3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide (PubChem CID 24697715) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide
PubChem CID24697715
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCC(C)C)c(F)c1
InChIInChI=1S/C13H19FN2O/c1-9(2)5-6-17-8-11-4-3-10(13(15)16)7-12(11)14/h3-4,7,9H,5-6,8H2,1-2H3,(H3,15,16)
InChIKeyWISSMBLBQXKRDZ-UHFFFAOYSA-N
XLogP2.67
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methylbutoxymethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide (CID 24697715) is 3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COCCC(C)C)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide?
The InChIKey is WISSMBLBQXKRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-9(2)5-6-17-8-11-4-3-10(13(15)16)7-12(11)14/h3-4,7,9H,5-6,8H2,1-2H3,(H3,15,16).
What are the key properties of 3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide?
3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide has a molecular weight of 238.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 24697715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).