1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine

C13H14ClFN4 — CID 25050757

IUPAC1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine
SMILESN#CN/C(=N\CCF)NC1CCc2cccc(Cl)c21
InChIInChI=1S/C13H14ClFN4/c14-10-3-1-2-9-4-5-11(12(9)10)19-13(18-8-16)17-7-6-15/h1-3,11H,4-7H2,(H2,17,18,19)
InChIKeyQAYVGHCDNDQGEG-UHFFFAOYSA-N
MW280.73 g/mol
LogP2.31
Rot. Bonds3

About 1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine

1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine (PubChem CID 25050757) has the molecular formula C13H14ClFN4 and a molecular weight of 280.73 g/mol. Its IUPAC name is 1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine.

Molecular Properties

Compound Name1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine
PubChem CID25050757
Molecular FormulaC13H14ClFN4
Molecular Weight280.73 g/mol
Exact Mass280.09
IUPAC Name1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine
SMILESN#CN/C(=N\CCF)NC1CCc2cccc(Cl)c21
InChIInChI=1S/C13H14ClFN4/c14-10-3-1-2-9-4-5-11(12(9)10)19-13(18-8-16)17-7-6-15/h1-3,11H,4-7H2,(H2,17,18,19)
InChIKeyQAYVGHCDNDQGEG-UHFFFAOYSA-N
XLogP2.31
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 52.31
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-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine?
The IUPAC name of 1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine (CID 25050757) is 1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine.
What is the SMILES notation for 1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine?
The canonical SMILES for 1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine is N#CN/C(=N\CCF)NC1CCc2cccc(Cl)c21.
What is the InChIKey of 1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine?
The InChIKey is QAYVGHCDNDQGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4/c14-10-3-1-2-9-4-5-11(12(9)10)19-13(18-8-16)17-7-6-15/h1-3,11H,4-7H2,(H2,17,18,19).
What are the key properties of 1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine?
1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine has a molecular weight of 280.73 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-2,3-dihydro-1H-inden-1-yl)-3-cyano-2-(2-fluoroethyl)guanidine is sourced from PubChem (CID 25050757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).