2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine

C13H18BrF2N3O — CID 111095412

IUPAC2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H18BrF2N3O/c1-8(2)6-18-13(17)19-7-9-5-10(14)3-4-11(9)20-12(15)16/h3-5,8,12H,6-7H2,1-2H3,(H3,17,18,19)
InChIKeyLIORJCHJJBBLTG-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.11
Rot. Bonds6

About 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine

2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111095412) has the molecular formula C13H18BrF2N3O and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111095412
Molecular FormulaC13H18BrF2N3O
Molecular Weight350.21 g/mol
Exact Mass349.06
IUPAC Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H18BrF2N3O/c1-8(2)6-18-13(17)19-7-9-5-10(14)3-4-11(9)20-12(15)16/h3-5,8,12H,6-7H2,1-2H3,(H3,17,18,19)
InChIKeyLIORJCHJJBBLTG-UHFFFAOYSA-N
XLogP3.11
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.11
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-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095411
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111095445
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111095426
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111095421
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 110930479
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111095427
1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032474
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine
CID 111758075
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111093283
N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111095453
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111869834
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234536

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine (CID 111095412) is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/Cc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is LIORJCHJJBBLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N3O/c1-8(2)6-18-13(17)19-7-9-5-10(14)3-4-11(9)20-12(15)16/h3-5,8,12H,6-7H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 350.21 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111095412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).