1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine

C19H23F4N5 — CID 111889931

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(\NCCCCNc1ccccn1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H23F4N5/c1-24-18(27-11-5-4-10-26-17-6-2-3-9-25-17)28-13-14-7-8-15(20)12-16(14)19(21,22)23/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyLILVGPZKTVLXRM-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.80
Rot. Bonds8

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111889931) has the molecular formula C19H23F4N5 and a molecular weight of 397.42 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111889931
Molecular FormulaC19H23F4N5
Molecular Weight397.42 g/mol
Exact Mass397.19
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(\NCCCCNc1ccccn1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H23F4N5/c1-24-18(27-11-5-4-10-26-17-6-2-3-9-25-17)28-13-14-7-8-15(20)12-16(14)19(21,22)23/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyLILVGPZKTVLXRM-UHFFFAOYSA-N
XLogP3.80
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.80
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-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848516
1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889979
1-[3-(benzenesulfonyl)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889573
1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889247
methyl 6-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111889221
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111890195
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111361943
1-[3-(benzenesulfonyl)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889572
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236
1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110966440
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400716
1-(2-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111889931) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine is C/N=C(\NCCCCNc1ccccn1)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is LILVGPZKTVLXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N5/c1-24-18(27-11-5-4-10-26-17-6-2-3-9-25-17)28-13-14-7-8-15(20)12-16(14)19(21,22)23/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,25,26)(H2,24,27,28).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 397.42 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111889931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).