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

C12H14BrFN4 — CID 59823886

IUPAC1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine
SMILESN#CN/C(=N\CCF)NCCc1cccc(Br)c1
InChIInChI=1S/C12H14BrFN4/c13-11-3-1-2-10(8-11)4-6-16-12(18-9-15)17-7-5-14/h1-3,8H,4-7H2,(H2,16,17,18)
InChIKeyBXLIOMOKDSOJTM-UHFFFAOYSA-N
MW313.17 g/mol
LogP1.98
Rot. Bonds5

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

1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine (PubChem CID 59823886) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine
PubChem CID59823886
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine
SMILESN#CN/C(=N\CCF)NCCc1cccc(Br)c1
InChIInChI=1S/C12H14BrFN4/c13-11-3-1-2-10(8-11)4-6-16-12(18-9-15)17-7-5-14/h1-3,8H,4-7H2,(H2,16,17,18)
InChIKeyBXLIOMOKDSOJTM-UHFFFAOYSA-N
XLogP1.98
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine (CID 59823886) is 1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine is N#CN/C(=N\CCF)NCCc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine?
The InChIKey is BXLIOMOKDSOJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c13-11-3-1-2-10(8-11)4-6-16-12(18-9-15)17-7-5-14/h1-3,8H,4-7H2,(H2,16,17,18).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine?
1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine has a molecular weight of 313.17 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine is sourced from PubChem (CID 59823886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).