1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine

C9H20FN3 — CID 87896230

IUPAC1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine
SMILESCCCC(F)N(C)/C(=N/C)N(C)C
InChIInChI=1S/C9H20FN3/c1-6-7-8(10)13(5)9(11-2)12(3)4/h8H,6-7H2,1-5H3/b11-9+
InChIKeyVJAGQTYLHOJYLV-PKNBQFBNSA-N
MW189.28 g/mol
LogP1.56
Rot. Bonds3

About 1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine

1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine (PubChem CID 87896230) has the molecular formula C9H20FN3 and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine.

Molecular Properties

Compound Name1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine
PubChem CID87896230
Molecular FormulaC9H20FN3
Molecular Weight189.28 g/mol
Exact Mass189.16
IUPAC Name1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine
SMILESCCCC(F)N(C)/C(=N/C)N(C)C
InChIInChI=1S/C9H20FN3/c1-6-7-8(10)13(5)9(11-2)12(3)4/h8H,6-7H2,1-5H3/b11-9+
InChIKeyVJAGQTYLHOJYLV-PKNBQFBNSA-N
XLogP1.56
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine?
The IUPAC name of 1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine (CID 87896230) is 1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine.
What is the SMILES notation for 1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine?
The canonical SMILES for 1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine is CCCC(F)N(C)/C(=N/C)N(C)C.
What is the InChIKey of 1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine?
The InChIKey is VJAGQTYLHOJYLV-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H20FN3/c1-6-7-8(10)13(5)9(11-2)12(3)4/h8H,6-7H2,1-5H3/b11-9+.
What are the key properties of 1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine?
1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine has a molecular weight of 189.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluorobutyl)-1,2,3,3-tetramethylguanidine is sourced from PubChem (CID 87896230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).