1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine

C13H17Cl2FN4 — CID 104887975

IUPAC1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine
SMILESNN/C(=N\C1CCCCC1)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H17Cl2FN4/c14-10-6-8(16)7-11(15)12(10)19-13(20-17)18-9-4-2-1-3-5-9/h6-7,9H,1-5,17H2,(H2,18,19,20)
InChIKeyTULBQJZBEGGQGF-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.70
Rot. Bonds2

About 1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine

1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine (PubChem CID 104887975) has the molecular formula C13H17Cl2FN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine.

Molecular Properties

Compound Name1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine
PubChem CID104887975
Molecular FormulaC13H17Cl2FN4
Molecular Weight319.21 g/mol
Exact Mass318.08
IUPAC Name1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine
SMILESNN/C(=N\C1CCCCC1)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H17Cl2FN4/c14-10-6-8(16)7-11(15)12(10)19-13(20-17)18-9-4-2-1-3-5-9/h6-7,9H,1-5,17H2,(H2,18,19,20)
InChIKeyTULBQJZBEGGQGF-UHFFFAOYSA-N
XLogP3.70
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine?
The IUPAC name of 1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine (CID 104887975) is 1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine.
What is the SMILES notation for 1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine?
The canonical SMILES for 1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine is NN/C(=N\C1CCCCC1)Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine?
The InChIKey is TULBQJZBEGGQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2FN4/c14-10-6-8(16)7-11(15)12(10)19-13(20-17)18-9-4-2-1-3-5-9/h6-7,9H,1-5,17H2,(H2,18,19,20).
What are the key properties of 1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine?
1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine has a molecular weight of 319.21 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine is sourced from PubChem (CID 104887975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).