2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine

C13H19F2N3O — CID 111093283

IUPAC2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(OC(F)F)c1
InChIInChI=1S/C13H19F2N3O/c1-9(2)7-17-13(16)18-8-10-4-3-5-11(6-10)19-12(14)15/h3-6,9,12H,7-8H2,1-2H3,(H3,16,17,18)
InChIKeyDSTCPYSEGNAJSD-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.35
Rot. Bonds6

About 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine

2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111093283) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111093283
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(OC(F)F)c1
InChIInChI=1S/C13H19F2N3O/c1-9(2)7-17-13(16)18-8-10-4-3-5-11(6-10)19-12(14)15/h3-6,9,12H,7-8H2,1-2H3,(H3,16,17,18)
InChIKeyDSTCPYSEGNAJSD-UHFFFAOYSA-N
XLogP2.35
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.35
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-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047882
2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110930301
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111093267
2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111045598
N-[3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044869
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111051054
2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110911955
1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111059378
1-(2-methylpropyl)-2-(pyridin-3-ylmethyl)guanidine
CID 62361961
2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111049424
2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111099556

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine (CID 111093283) is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/Cc1cccc(OC(F)F)c1.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is DSTCPYSEGNAJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-9(2)7-17-13(16)18-8-10-4-3-5-11(6-10)19-12(14)15/h3-6,9,12H,7-8H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 271.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111093283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).