2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine

C11H12BrFN4 — CID 59823866

IUPAC2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine
SMILESN#CN/C(=N\Cc1cccc(Br)c1)NCCF
InChIInChI=1S/C11H12BrFN4/c12-10-3-1-2-9(6-10)7-16-11(17-8-14)15-5-4-13/h1-3,6H,4-5,7H2,(H2,15,16,17)
InChIKeyOPXAOGVELKNNTI-UHFFFAOYSA-N
MW299.15 g/mol
LogP1.93
Rot. Bonds4

About 2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine

2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine (PubChem CID 59823866) has the molecular formula C11H12BrFN4 and a molecular weight of 299.15 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine
PubChem CID59823866
Molecular FormulaC11H12BrFN4
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Name2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine
SMILESN#CN/C(=N\Cc1cccc(Br)c1)NCCF
InChIInChI=1S/C11H12BrFN4/c12-10-3-1-2-9(6-10)7-16-11(17-8-14)15-5-4-13/h1-3,6H,4-5,7H2,(H2,15,16,17)
InChIKeyOPXAOGVELKNNTI-UHFFFAOYSA-N
XLogP1.93
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-Bromophenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine
CID 9951559
(76Br)-3-Bromobenzylguanidine
CID 56044
2-[(3-Bromophenyl)methyl]-1-(diaminomethylidene)guanidine;dihydrochloride
CID 137633284
5-(3-Bromophenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 13034505
3-Bromobenzylguanidine
CID 127876
2-[(3-Bromophenyl)methyl]-1-(diaminomethylidene)guanidine
CID 23637934
1-[5-(3-Bromophenyl)pentyl]-3-cyano-2-methylguanidine
CID 177656164
N'-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboximidamide
CID 75493910
2-[(2-Bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 75511951
1-[(2-Bromophenyl)methyl]-1,2,3-trimethylguanidine
CID 111275711
1-[(3-Bromo-5-fluorophenyl)methyl]-3-(diaminomethylidene)urea
CID 53675882
2-Benzyl-1-cyano-3-(2-fluoroethyl)guanidine
CID 59823874

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine (CID 59823866) is 2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine is N#CN/C(=N\Cc1cccc(Br)c1)NCCF.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine?
The InChIKey is OPXAOGVELKNNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4/c12-10-3-1-2-9(6-10)7-16-11(17-8-14)15-5-4-13/h1-3,6H,4-5,7H2,(H2,15,16,17).
What are the key properties of 2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine?
2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine has a molecular weight of 299.15 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine is sourced from PubChem (CID 59823866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).