2-(2-fluoroethyl)-1-hexan-3-ylguanidine

C9H20FN3 — CID 138502697

IUPAC2-(2-fluoroethyl)-1-hexan-3-ylguanidine
SMILESCCCC(CC)N/C(N)=N/CCF
InChIInChI=1S/C9H20FN3/c1-3-5-8(4-2)13-9(11)12-7-6-10/h8H,3-7H2,1-2H3,(H3,11,12,13)
InChIKeyPWOZXYNSEWNQBS-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.44
Rot. Bonds6

About 2-(2-fluoroethyl)-1-hexan-3-ylguanidine

2-(2-fluoroethyl)-1-hexan-3-ylguanidine (PubChem CID 138502697) has the molecular formula C9H20FN3 and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-1-hexan-3-ylguanidine.

Molecular Properties

Compound Name2-(2-fluoroethyl)-1-hexan-3-ylguanidine
PubChem CID138502697
Molecular FormulaC9H20FN3
Molecular Weight189.28 g/mol
Exact Mass189.16
IUPAC Name2-(2-fluoroethyl)-1-hexan-3-ylguanidine
SMILESCCCC(CC)N/C(N)=N/CCF
InChIInChI=1S/C9H20FN3/c1-3-5-8(4-2)13-9(11)12-7-6-10/h8H,3-7H2,1-2H3,(H3,11,12,13)
InChIKeyPWOZXYNSEWNQBS-UHFFFAOYSA-N
XLogP1.44
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 2-(2-fluoroethyl)-1-hexan-3-ylguanidine?
The IUPAC name of 2-(2-fluoroethyl)-1-hexan-3-ylguanidine (CID 138502697) is 2-(2-fluoroethyl)-1-hexan-3-ylguanidine.
What is the SMILES notation for 2-(2-fluoroethyl)-1-hexan-3-ylguanidine?
The canonical SMILES for 2-(2-fluoroethyl)-1-hexan-3-ylguanidine is CCCC(CC)N/C(N)=N/CCF.
What is the InChIKey of 2-(2-fluoroethyl)-1-hexan-3-ylguanidine?
The InChIKey is PWOZXYNSEWNQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20FN3/c1-3-5-8(4-2)13-9(11)12-7-6-10/h8H,3-7H2,1-2H3,(H3,11,12,13).
What are the key properties of 2-(2-fluoroethyl)-1-hexan-3-ylguanidine?
2-(2-fluoroethyl)-1-hexan-3-ylguanidine has a molecular weight of 189.28 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-1-hexan-3-ylguanidine is sourced from PubChem (CID 138502697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).