N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide

C13H11BrFN3 — CID 107957920

IUPACN-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide
SMILESNN/C(=N\c1ccccc1)c1cccc(Br)c1F
InChIInChI=1S/C13H11BrFN3/c14-11-8-4-7-10(12(11)15)13(18-16)17-9-5-2-1-3-6-9/h1-8H,16H2,(H,17,18)
InChIKeyHYFHYUWPBIIBMU-UHFFFAOYSA-N
MW308.15 g/mol
LogP3.13
Rot. Bonds2

About N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide

N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide (PubChem CID 107957920) has the molecular formula C13H11BrFN3 and a molecular weight of 308.15 g/mol. Its IUPAC name is N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide
PubChem CID107957920
Molecular FormulaC13H11BrFN3
Molecular Weight308.15 g/mol
Exact Mass307.01
IUPAC NameN-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide
SMILESNN/C(=N\c1ccccc1)c1cccc(Br)c1F
InChIInChI=1S/C13H11BrFN3/c14-11-8-4-7-10(12(11)15)13(18-16)17-9-5-2-1-3-6-9/h1-8H,16H2,(H,17,18)
InChIKeyHYFHYUWPBIIBMU-UHFFFAOYSA-N
XLogP3.13
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 53.13
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-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide?
The IUPAC name of N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide (CID 107957920) is N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide.
What is the SMILES notation for N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide?
The canonical SMILES for N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide is NN/C(=N\c1ccccc1)c1cccc(Br)c1F.
What is the InChIKey of N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide?
The InChIKey is HYFHYUWPBIIBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3/c14-11-8-4-7-10(12(11)15)13(18-16)17-9-5-2-1-3-6-9/h1-8H,16H2,(H,17,18).
What are the key properties of N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide?
N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide has a molecular weight of 308.15 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide is sourced from PubChem (CID 107957920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).