2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine

C16H16F3N3O — CID 111758055

IUPAC2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2c(F)cccc2OC(F)F)c1
InChIInChI=1S/C16H16F3N3O/c1-10-4-2-5-11(8-10)22-16(20)21-9-12-13(17)6-3-7-14(12)23-15(18)19/h2-8,15H,9H2,1H3,(H3,20,21,22)
InChIKeyNMXKYYJTCKHZKX-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.66
Rot. Bonds5

About 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine (PubChem CID 111758055) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
PubChem CID111758055
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2c(F)cccc2OC(F)F)c1
InChIInChI=1S/C16H16F3N3O/c1-10-4-2-5-11(8-10)22-16(20)21-9-12-13(17)6-3-7-14(12)23-15(18)19/h2-8,15H,9H2,1H3,(H3,20,21,22)
InChIKeyNMXKYYJTCKHZKX-UHFFFAOYSA-N
XLogP3.66
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.66
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

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111758026
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111093267
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
CID 111060675
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
CID 111757998
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111051805
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide
CID 111498125
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide
CID 111758008
1-cyclohexyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine
CID 111714269
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 111498110
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111758072
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111097943
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111757995

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine (CID 111758055) is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/Cc2c(F)cccc2OC(F)F)c1.
What is the InChIKey of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine?
The InChIKey is NMXKYYJTCKHZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-10-4-2-5-11(8-10)22-16(20)21-9-12-13(17)6-3-7-14(12)23-15(18)19/h2-8,15H,9H2,1H3,(H3,20,21,22).
What are the key properties of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine?
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine has a molecular weight of 323.32 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111758055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).