4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide

C12H16FN3O — CID 54995197

IUPAC4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCO)C2CC2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-10-7-8(12(14)15)1-4-11(10)16(5-6-17)9-2-3-9/h1,4,7,9,17H,2-3,5-6H2,(H3,14,15)
InChIKeyMDMUOENARCJXFF-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.07
Rot. Bonds5

About 4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide

4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide (PubChem CID 54995197) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide
PubChem CID54995197
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCO)C2CC2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-10-7-8(12(14)15)1-4-11(10)16(5-6-17)9-2-3-9/h1,4,7,9,17H,2-3,5-6H2,(H3,14,15)
InChIKeyMDMUOENARCJXFF-UHFFFAOYSA-N
XLogP1.07
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.07
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 4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide (CID 54995197) is 4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CCO)C2CC2)c(F)c1.
What is the InChIKey of 4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide?
The InChIKey is MDMUOENARCJXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-10-7-8(12(14)15)1-4-11(10)16(5-6-17)9-2-3-9/h1,4,7,9,17H,2-3,5-6H2,(H3,14,15).
What are the key properties of 4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide?
4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide has a molecular weight of 237.28 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 54995197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).