2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine

C13H19F2N3 — CID 110926509

IUPAC2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine
SMILESCCNC(=NCCc1cc(F)cc(F)c1)NCC
InChIInChI=1S/C13H19F2N3/c1-3-16-13(17-4-2)18-6-5-10-7-11(14)9-12(15)8-10/h7-9H,3-6H2,1-2H3,(H2,16,17,18)
InChIKeyXHIIFMQXPYFINI-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.08
Rot. Bonds5

About 2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine

2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine (PubChem CID 110926509) has the molecular formula C13H19F2N3 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine
PubChem CID110926509
Molecular FormulaC13H19F2N3
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine
SMILESCCNC(=NCCc1cc(F)cc(F)c1)NCC
InChIInChI=1S/C13H19F2N3/c1-3-16-13(17-4-2)18-6-5-10-7-11(14)9-12(15)8-10/h7-9H,3-6H2,1-2H3,(H2,16,17,18)
InChIKeyXHIIFMQXPYFINI-UHFFFAOYSA-N
XLogP2.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.08
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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Related Compounds

1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110988493
2-[2-(3,5-difluorophenyl)ethyl]-1-ethylguanidine
CID 62616143
2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111151283
2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974740
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976
2-[2-(2,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 111573052
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405629
1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136926015
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111396091

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine?
The IUPAC name of 2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine (CID 110926509) is 2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine is CCNC(=NCCc1cc(F)cc(F)c1)NCC.
What is the InChIKey of 2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine?
The InChIKey is XHIIFMQXPYFINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3/c1-3-16-13(17-4-2)18-6-5-10-7-11(14)9-12(15)8-10/h7-9H,3-6H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine?
2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine has a molecular weight of 255.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine is sourced from PubChem (CID 110926509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).