1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine

C18H21F4N5 — CID 111362643

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)NCCc1ccccc1F
InChIInChI=1S/C18H21F4N5/c1-23-17(26-10-8-13-5-2-3-7-15(13)19)27-12-11-25-16-14(18(20,21)22)6-4-9-24-16/h2-7,9H,8,10-12H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyWFMJAROZUVNISI-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.06
Rot. Bonds7

About 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (PubChem CID 111362643) has the molecular formula C18H21F4N5 and a molecular weight of 383.39 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
PubChem CID111362643
Molecular FormulaC18H21F4N5
Molecular Weight383.39 g/mol
Exact Mass383.17
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)NCCc1ccccc1F
InChIInChI=1S/C18H21F4N5/c1-23-17(26-10-8-13-5-2-3-7-15(13)19)27-12-11-25-16-14(18(20,21)22)6-4-9-24-16/h2-7,9H,8,10-12H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyWFMJAROZUVNISI-UHFFFAOYSA-N
XLogP3.06
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111360463
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111216160
2-methyl-1-(2-methylpropyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111179598
N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
CID 111385124
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111865022
1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111239266
1-butan-2-yl-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110944156
1-(furan-2-ylmethyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110934323
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668161
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111361943
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (CID 111362643) is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is C/N=C(/NCCNc1ncccc1C(F)(F)F)NCCc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The InChIKey is WFMJAROZUVNISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N5/c1-23-17(26-10-8-13-5-2-3-7-15(13)19)27-12-11-25-16-14(18(20,21)22)6-4-9-24-16/h2-7,9H,8,10-12H2,1H3,(H,24,25)(H2,23,26,27).
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine has a molecular weight of 383.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is sourced from PubChem (CID 111362643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).