N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide

C9H14Br2FN3 — CID 10427532

IUPACN'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide
SMILESBr.Br.NCc1cccc(/N=C(/N)CF)c1
InChIInChI=1S/C9H12FN3.2BrH/c10-5-9(12)13-8-3-1-2-7(4-8)6-11;;/h1-4H,5-6,11H2,(H2,12,13);2*1H
InChIKeyFTHHTSUJKKNWKL-UHFFFAOYSA-N
MW343.04 g/mol
LogP2.26
Rot. Bonds3

About N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide

N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide (PubChem CID 10427532) has the molecular formula C9H14Br2FN3 and a molecular weight of 343.04 g/mol. Its IUPAC name is N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide.

Molecular Properties

Compound NameN'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide
PubChem CID10427532
Molecular FormulaC9H14Br2FN3
Molecular Weight343.04 g/mol
Exact Mass340.95
IUPAC NameN'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide
SMILESBr.Br.NCc1cccc(/N=C(/N)CF)c1
InChIInChI=1S/C9H12FN3.2BrH/c10-5-9(12)13-8-3-1-2-7(4-8)6-11;;/h1-4H,5-6,11H2,(H2,12,13);2*1H
InChIKeyFTHHTSUJKKNWKL-UHFFFAOYSA-N
XLogP2.26
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.04
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide?
The IUPAC name of N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide (CID 10427532) is N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide.
What is the SMILES notation for N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide?
The canonical SMILES for N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide is Br.Br.NCc1cccc(/N=C(/N)CF)c1.
What is the InChIKey of N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide?
The InChIKey is FTHHTSUJKKNWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3.2BrH/c10-5-9(12)13-8-3-1-2-7(4-8)6-11;;/h1-4H,5-6,11H2,(H2,12,13);2*1H.
What are the key properties of N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide?
N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide has a molecular weight of 343.04 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide is sourced from PubChem (CID 10427532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).