1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide

C18H20F3IN4 — CID 119148354

IUPAC1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)Nc1ccccn1
InChIInChI=1S/C18H19F3N4.HI/c19-18(20,21)14-6-3-5-13(11-14)17(8-4-9-17)12-24-16(22)25-15-7-1-2-10-23-15;/h1-3,5-7,10-11H,4,8-9,12H2,(H3,22,23,24,25);1H
InChIKeyNVWKNFRZVJTIAR-UHFFFAOYSA-N
MW476.28 g/mol
LogP4.57
Rot. Bonds4

About 1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide

1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide (PubChem CID 119148354) has the molecular formula C18H20F3IN4 and a molecular weight of 476.28 g/mol. Its IUPAC name is 1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
PubChem CID119148354
Molecular FormulaC18H20F3IN4
Molecular Weight476.28 g/mol
Exact Mass476.07
IUPAC Name1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)Nc1ccccn1
InChIInChI=1S/C18H19F3N4.HI/c19-18(20,21)14-6-3-5-13(11-14)17(8-4-9-17)12-24-16(22)25-15-7-1-2-10-23-15;/h1-3,5-7,10-11H,4,8-9,12H2,(H3,22,23,24,25);1H
InChIKeyNVWKNFRZVJTIAR-UHFFFAOYSA-N
XLogP4.57
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(3-bromophenyl)cyclopentyl]methyl]-1-pyridin-2-ylguanidine
CID 119934704
2-[[1-(3,4-dimethylphenyl)cyclobutyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 120605953
2-[[1-(2,6-dichlorophenyl)cyclobutyl]methyl]-1-pyridin-2-ylguanidine
CID 120581767
2-[(1-hydroxycyclobutyl)methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119146788
1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080864
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111820806
2-[(1-methylsulfanylcyclobutyl)methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 120605860
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide
CID 111083320
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
2-[[1-(dimethylamino)cyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119117281
2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-pyridin-2-ylguanidine
CID 119120271
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111987670

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide (CID 119148354) is 1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide is I.N/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)Nc1ccccn1.
What is the InChIKey of 1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The InChIKey is NVWKNFRZVJTIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4.HI/c19-18(20,21)14-6-3-5-13(11-14)17(8-4-9-17)12-24-16(22)25-15-7-1-2-10-23-15;/h1-3,5-7,10-11H,4,8-9,12H2,(H3,22,23,24,25);1H.
What are the key properties of 1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide has a molecular weight of 476.28 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119148354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).