3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide

C13H19FN2O — CID 29003047

IUPAC3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COC(C)(C)CC)c(F)c1
InChIInChI=1S/C13H19FN2O/c1-4-13(2,3)17-8-10-6-5-9(12(15)16)7-11(10)14/h5-7H,4,8H2,1-3H3,(H3,15,16)
InChIKeyDTFZVNSRWZCQFT-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.81
Rot. Bonds5

About 3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide

3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide (PubChem CID 29003047) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
PubChem CID29003047
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COC(C)(C)CC)c(F)c1
InChIInChI=1S/C13H19FN2O/c1-4-13(2,3)17-8-10-6-5-9(12(15)16)7-11(10)14/h5-7H,4,8H2,1-3H3,(H3,15,16)
InChIKeyDTFZVNSRWZCQFT-UHFFFAOYSA-N
XLogP2.81
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.81
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-methylbutan-2-yloxymethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide (CID 29003047) is 3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COC(C)(C)CC)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide?
The InChIKey is DTFZVNSRWZCQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-4-13(2,3)17-8-10-6-5-9(12(15)16)7-11(10)14/h5-7H,4,8H2,1-3H3,(H3,15,16).
What are the key properties of 3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide?
3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide has a molecular weight of 238.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide is sourced from PubChem (CID 29003047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).