1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine

C14H16ClFN4 — CID 87206124

IUPAC1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine
SMILESN#CN(/C(N)=N/CCF)C1CCCc2c(Cl)cccc21
InChIInChI=1S/C14H16ClFN4/c15-12-5-1-4-11-10(12)3-2-6-13(11)20(9-17)14(18)19-8-7-16/h1,4-5,13H,2-3,6-8H2,(H2,18,19)
InChIKeyVQQWAXKVBRSLGD-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.78
Rot. Bonds3

About 1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine

1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine (PubChem CID 87206124) has the molecular formula C14H16ClFN4 and a molecular weight of 294.76 g/mol. Its IUPAC name is 1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine.

Molecular Properties

Compound Name1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine
PubChem CID87206124
Molecular FormulaC14H16ClFN4
Molecular Weight294.76 g/mol
Exact Mass294.10
IUPAC Name1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine
SMILESN#CN(/C(N)=N/CCF)C1CCCc2c(Cl)cccc21
InChIInChI=1S/C14H16ClFN4/c15-12-5-1-4-11-10(12)3-2-6-13(11)20(9-17)14(18)19-8-7-16/h1,4-5,13H,2-3,6-8H2,(H2,18,19)
InChIKeyVQQWAXKVBRSLGD-UHFFFAOYSA-N
XLogP2.78
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.78
H-Bond Donors ≤ 51
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-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine?
The IUPAC name of 1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine (CID 87206124) is 1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine.
What is the SMILES notation for 1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine?
The canonical SMILES for 1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine is N#CN(/C(N)=N/CCF)C1CCCc2c(Cl)cccc21.
What is the InChIKey of 1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine?
The InChIKey is VQQWAXKVBRSLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4/c15-12-5-1-4-11-10(12)3-2-6-13(11)20(9-17)14(18)19-8-7-16/h1,4-5,13H,2-3,6-8H2,(H2,18,19).
What are the key properties of 1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine?
1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine has a molecular weight of 294.76 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyano-2-(2-fluoroethyl)guanidine is sourced from PubChem (CID 87206124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).