N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide

C10H13BrFN3 — CID 61360674

IUPACN-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide
SMILESCC(C)/N=C(\NN)c1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFN3/c1-6(2)14-10(15-13)8-4-3-7(11)5-9(8)12/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyQOJNSDDTVBTSPK-UHFFFAOYSA-N
MW274.14 g/mol
LogP2.21
Rot. Bonds2

About N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide

N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide (PubChem CID 61360674) has the molecular formula C10H13BrFN3 and a molecular weight of 274.14 g/mol. Its IUPAC name is N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide
PubChem CID61360674
Molecular FormulaC10H13BrFN3
Molecular Weight274.14 g/mol
Exact Mass273.03
IUPAC NameN-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide
SMILESCC(C)/N=C(\NN)c1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFN3/c1-6(2)14-10(15-13)8-4-3-7(11)5-9(8)12/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyQOJNSDDTVBTSPK-UHFFFAOYSA-N
XLogP2.21
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide?
The IUPAC name of N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide (CID 61360674) is N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide is CC(C)/N=C(\NN)c1ccc(Br)cc1F.
What is the InChIKey of N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide?
The InChIKey is QOJNSDDTVBTSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN3/c1-6(2)14-10(15-13)8-4-3-7(11)5-9(8)12/h3-6H,13H2,1-2H3,(H,14,15).
What are the key properties of N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide?
N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide has a molecular weight of 274.14 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-4-bromo-2-fluoro-N'-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 61360674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).