3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide

C12H18FN3O — CID 54995147

IUPAC3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCO)C(C)C)c(F)c1
InChIInChI=1S/C12H18FN3O/c1-8(2)16(5-6-17)11-4-3-9(12(14)15)7-10(11)13/h3-4,7-8,17H,5-6H2,1-2H3,(H3,14,15)
InChIKeyDTGMBVATTIMVDA-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.32
Rot. Bonds5

About 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide

3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide (PubChem CID 54995147) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide
PubChem CID54995147
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCO)C(C)C)c(F)c1
InChIInChI=1S/C12H18FN3O/c1-8(2)16(5-6-17)11-4-3-9(12(14)15)7-10(11)13/h3-4,7-8,17H,5-6H2,1-2H3,(H3,14,15)
InChIKeyDTGMBVATTIMVDA-UHFFFAOYSA-N
XLogP1.32
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide (CID 54995147) is 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CCO)C(C)C)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide?
The InChIKey is DTGMBVATTIMVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-8(2)16(5-6-17)11-4-3-9(12(14)15)7-10(11)13/h3-4,7-8,17H,5-6H2,1-2H3,(H3,14,15).
What are the key properties of 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide?
3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide has a molecular weight of 239.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 54995147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).