1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C13H18F3N3O — CID 111778467

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccccc1OC
InChIInChI=1S/C13H18F3N3O/c1-17-12(18-8-7-13(14,15)16)19-9-10-5-3-4-6-11(10)20-2/h3-6H,7-9H2,1-2H3,(H2,17,18,19)
InChIKeyFNGJRPTWQPBGFU-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.31
Rot. Bonds5

About 1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778467) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778467
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccccc1OC
InChIInChI=1S/C13H18F3N3O/c1-17-12(18-8-7-13(14,15)16)19-9-10-5-3-4-6-11(10)20-2/h3-6H,7-9H2,1-2H3,(H2,17,18,19)
InChIKeyFNGJRPTWQPBGFU-UHFFFAOYSA-N
XLogP2.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.31
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'}

Analyze 1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473170
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472012
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111217213
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471480
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985678
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372
1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215657
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472519
1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215656

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111778467) is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCc1ccccc1OC.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is FNGJRPTWQPBGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-17-12(18-8-7-13(14,15)16)19-9-10-5-3-4-6-11(10)20-2/h3-6H,7-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 289.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).