1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide

C14H21BrF2IN3O — CID 110944963

IUPAC1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1cc(Br)ccc1OC(F)F.I
InChIInChI=1S/C14H20BrF2N3O.HI/c1-4-9(2)20-14(18-3)19-8-10-7-11(15)5-6-12(10)21-13(16)17;/h5-7,9,13H,4,8H2,1-3H3,(H2,18,19,20);1H
InChIKeyBVSMXKZRPOVCAS-UHFFFAOYSA-N
MW492.15 g/mol
LogP4.13
Rot. Bonds6

About 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide

1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide (PubChem CID 110944963) has the molecular formula C14H21BrF2IN3O and a molecular weight of 492.15 g/mol. Its IUPAC name is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
PubChem CID110944963
Molecular FormulaC14H21BrF2IN3O
Molecular Weight492.15 g/mol
Exact Mass490.99
IUPAC Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1cc(Br)ccc1OC(F)F.I
InChIInChI=1S/C14H20BrF2N3O.HI/c1-4-9(2)20-14(18-3)19-8-10-7-11(15)5-6-12(10)21-13(16)17;/h5-7,9,13H,4,8H2,1-3H3,(H2,18,19,20);1H
InChIKeyBVSMXKZRPOVCAS-UHFFFAOYSA-N
XLogP4.13
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.15
LogP ≤ 54.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43230665
1-butan-2-yl-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943255
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111223461
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 110930479
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956506
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 110934949
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410512
1-butan-2-yl-3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111545326
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410513
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234536
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111382386
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015241

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide (CID 110944963) is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide is CCC(C)N/C(=N\C)NCc1cc(Br)ccc1OC(F)F.I.
What is the InChIKey of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
The InChIKey is BVSMXKZRPOVCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2N3O.HI/c1-4-9(2)20-14(18-3)19-8-10-7-11(15)5-6-12(10)21-13(16)17;/h5-7,9,13H,4,8H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide?
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide has a molecular weight of 492.15 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110944963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).