1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

C13H17ClF3N3O — CID 119132004

IUPAC1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(\NCC(O)C(F)(F)F)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H17ClF3N3O/c1-18-12(19-7-11(21)13(15,16)17)20(2)8-9-4-3-5-10(14)6-9/h3-6,11,21H,7-8H2,1-2H3,(H,18,19)
InChIKeyJFUIZGXPMVTOHI-UHFFFAOYSA-N
MW323.75 g/mol
LogP2.27
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (PubChem CID 119132004) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
PubChem CID119132004
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC Name1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(\NCC(O)C(F)(F)F)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H17ClF3N3O/c1-18-12(19-7-11(21)13(15,16)17)20(2)8-9-4-3-5-10(14)6-9/h3-6,11,21H,7-8H2,1-2H3,(H,18,19)
InChIKeyJFUIZGXPMVTOHI-UHFFFAOYSA-N
XLogP2.27
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 52.27
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'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine
CID 111305277
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111305885
1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119132284
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111305491
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111305522
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119131389
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111305788
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247
tert-butyl N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111306014
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide
CID 119152520
1-[(3-chlorophenyl)methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine
CID 111305205
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111305342

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (CID 119132004) is 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is C/N=C(\NCC(O)C(F)(F)F)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The InChIKey is JFUIZGXPMVTOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O/c1-18-12(19-7-11(21)13(15,16)17)20(2)8-9-4-3-5-10(14)6-9/h3-6,11,21H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine has a molecular weight of 323.75 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 119132004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).