1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine

C16H21ClF3N3O2 — CID 122081931

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(O)CCCC(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C16H21ClF3N3O2/c1-25-13-5-4-11(7-12(13)17)23-14(21)22-9-15(24)6-2-3-10(8-15)16(18,19)20/h4-5,7,10,24H,2-3,6,8-9H2,1H3,(H3,21,22,23)
InChIKeyAYWALILMKGWUOG-UHFFFAOYSA-N
MW379.81 g/mol
LogP3.56
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine (PubChem CID 122081931) has the molecular formula C16H21ClF3N3O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine
PubChem CID122081931
Molecular FormulaC16H21ClF3N3O2
Molecular Weight379.81 g/mol
Exact Mass379.13
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(O)CCCC(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C16H21ClF3N3O2/c1-25-13-5-4-11(7-12(13)17)23-14(21)22-9-15(24)6-2-3-10(8-15)16(18,19)20/h4-5,7,10,24H,2-3,6,8-9H2,1H3,(H3,21,22,23)
InChIKeyAYWALILMKGWUOG-UHFFFAOYSA-N
XLogP3.56
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111038681
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
CID 120728013
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine
CID 122081881
1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823252
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111818337

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine (CID 122081931) is 1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine is COc1ccc(N/C(N)=N/CC2(O)CCCC(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine?
The InChIKey is AYWALILMKGWUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N3O2/c1-25-13-5-4-11(7-12(13)17)23-14(21)22-9-15(24)6-2-3-10(8-15)16(18,19)20/h4-5,7,10,24H,2-3,6,8-9H2,1H3,(H3,21,22,23).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine has a molecular weight of 379.81 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine is sourced from PubChem (CID 122081931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).