4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide

C10H12BrFN2O — CID 58371837

IUPAC4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide
SMILESN/C(=N\CCCO)c1ccc(Br)cc1F
InChIInChI=1S/C10H12BrFN2O/c11-7-2-3-8(9(12)6-7)10(13)14-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,13,14)
InChIKeyOCLRUPLYECCAAC-UHFFFAOYSA-N
MW275.12 g/mol
LogP1.68
Rot. Bonds4

About 4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide

4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide (PubChem CID 58371837) has the molecular formula C10H12BrFN2O and a molecular weight of 275.12 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide
PubChem CID58371837
Molecular FormulaC10H12BrFN2O
Molecular Weight275.12 g/mol
Exact Mass274.01
IUPAC Name4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide
SMILESN/C(=N\CCCO)c1ccc(Br)cc1F
InChIInChI=1S/C10H12BrFN2O/c11-7-2-3-8(9(12)6-7)10(13)14-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,13,14)
InChIKeyOCLRUPLYECCAAC-UHFFFAOYSA-N
XLogP1.68
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 51.68
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 4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide?
The IUPAC name of 4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide (CID 58371837) is 4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide?
The canonical SMILES for 4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide is N/C(=N\CCCO)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide?
The InChIKey is OCLRUPLYECCAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O/c11-7-2-3-8(9(12)6-7)10(13)14-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,13,14).
What are the key properties of 4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide?
4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide has a molecular weight of 275.12 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N'-(3-hydroxypropyl)benzenecarboximidamide is sourced from PubChem (CID 58371837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).