2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine

C17H28FN3O — CID 111058120

IUPAC2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/CC(O)c1ccccc1F
InChIInChI=1S/C17H28FN3O/c1-2-3-4-5-6-9-12-20-17(19)21-13-16(22)14-10-7-8-11-15(14)18/h7-8,10-11,16,22H,2-6,9,12-13H2,1H3,(H3,19,20,21)
InChIKeyJCQSDPAMIORKTI-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.12
Rot. Bonds10

About 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine

2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine (PubChem CID 111058120) has the molecular formula C17H28FN3O and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine
PubChem CID111058120
Molecular FormulaC17H28FN3O
Molecular Weight309.43 g/mol
Exact Mass309.22
IUPAC Name2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/CC(O)c1ccccc1F
InChIInChI=1S/C17H28FN3O/c1-2-3-4-5-6-9-12-20-17(19)21-13-16(22)14-10-7-8-11-15(14)18/h7-8,10-11,16,22H,2-6,9,12-13H2,1H3,(H3,19,20,21)
InChIKeyJCQSDPAMIORKTI-UHFFFAOYSA-N
XLogP3.12
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine
CID 111067464
1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684162
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111986197
1-butyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058198
2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide
CID 111799965
1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058117
2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
CID 111037720
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111988492
1-butyl-2-[2-(2-methoxyphenyl)propyl]guanidine
CID 111097623
(3R)-3-(carbamoylamino)-3-(2-fluorophenyl)-N-nonylpropanamide
CID 98367833
1-hexyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820601
1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
CID 111060701

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine?
The IUPAC name of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine (CID 111058120) is 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine?
The canonical SMILES for 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/CC(O)c1ccccc1F.
What is the InChIKey of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine?
The InChIKey is JCQSDPAMIORKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O/c1-2-3-4-5-6-9-12-20-17(19)21-13-16(22)14-10-7-8-11-15(14)18/h7-8,10-11,16,22H,2-6,9,12-13H2,1H3,(H3,19,20,21).
What are the key properties of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine?
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine has a molecular weight of 309.43 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine is sourced from PubChem (CID 111058120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).