1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine

C15H23F2N3 — CID 111060701

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
SMILESCCCCCC/N=C(\N)NCCc1c(F)cccc1F
InChIInChI=1S/C15H23F2N3/c1-2-3-4-5-10-19-15(18)20-11-9-12-13(16)7-6-8-14(12)17/h6-8H,2-5,9-11H2,1H3,(H3,18,19,20)
InChIKeyJROBWPXXRXPCJN-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.99
Rot. Bonds8

About 1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine

1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine (PubChem CID 111060701) has the molecular formula C15H23F2N3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
PubChem CID111060701
Molecular FormulaC15H23F2N3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
SMILESCCCCCC/N=C(\N)NCCc1c(F)cccc1F
InChIInChI=1S/C15H23F2N3/c1-2-3-4-5-10-19-15(18)20-11-9-12-13(16)7-6-8-14(12)17/h6-8H,2-5,9-11H2,1H3,(H3,18,19,20)
InChIKeyJROBWPXXRXPCJN-UHFFFAOYSA-N
XLogP2.99
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide
CID 111075665
1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide
CID 111813043
1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111060744
2-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818
2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111806574
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111151144
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-2-hydroxybenzamide
CID 111075603
2-[2-(2,6-difluorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111060703

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine (CID 111060701) is 1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine is CCCCCC/N=C(\N)NCCc1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine?
The InChIKey is JROBWPXXRXPCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3/c1-2-3-4-5-10-19-15(18)20-11-9-12-13(16)7-6-8-14(12)17/h6-8H,2-5,9-11H2,1H3,(H3,18,19,20).
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine?
1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine has a molecular weight of 283.37 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine is sourced from PubChem (CID 111060701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).