2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C17H17F4N3O — CID 111597972

IUPAC2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCc1cc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)ccc1F
InChIInChI=1S/C17H17F4N3O/c1-11-8-13(4-7-15(11)18)10-24-16(22)23-9-12-2-5-14(6-3-12)25-17(19,20)21/h2-8H,9-10H2,1H3,(H3,22,23,24)
InChIKeyXZMLNZSPSLDHDN-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.64
Rot. Bonds5

About 2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111597972) has the molecular formula C17H17F4N3O and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111597972
Molecular FormulaC17H17F4N3O
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCc1cc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)ccc1F
InChIInChI=1S/C17H17F4N3O/c1-11-8-13(4-7-15(11)18)10-24-16(22)23-9-12-2-5-14(6-3-12)25-17(19,20)21/h2-8H,9-10H2,1H3,(H3,22,23,24)
InChIKeyXZMLNZSPSLDHDN-UHFFFAOYSA-N
XLogP3.64
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.64
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 2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]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

2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598436
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598990
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598989
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110914392
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111038501
2-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111598362
2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598404
N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111598528

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111597972) is 2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is Cc1cc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is XZMLNZSPSLDHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O/c1-11-8-13(4-7-15(11)18)10-24-16(22)23-9-12-2-5-14(6-3-12)25-17(19,20)21/h2-8H,9-10H2,1H3,(H3,22,23,24).
What are the key properties of 2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 355.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111597972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).