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

C10H12BrF2N3O — CID 110930479

IUPAC1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C10H12BrF2N3O/c1-15-10(14)16-5-6-4-7(11)2-3-8(6)17-9(12)13/h2-4,9H,5H2,1H3,(H3,14,15,16)
InChIKeyPTXCPYXFENVISI-UHFFFAOYSA-N
MW308.13 g/mol
LogP2.08
Rot. Bonds4

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

1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 110930479) has the molecular formula C10H12BrF2N3O and a molecular weight of 308.13 g/mol. Its IUPAC name is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID110930479
Molecular FormulaC10H12BrF2N3O
Molecular Weight308.13 g/mol
Exact Mass307.01
IUPAC Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C10H12BrF2N3O/c1-15-10(14)16-5-6-4-7(11)2-3-8(6)17-9(12)13/h2-4,9H,5H2,1H3,(H3,14,15,16)
InChIKeyPTXCPYXFENVISI-UHFFFAOYSA-N
XLogP2.08
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.08
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

1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110944963
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
(2S)-2-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119313626
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide
CID 120500084
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 110934949
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 43232569
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119766532
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111095412
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111223461
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095411
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956506
4-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide
CID 119313649

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (CID 110930479) is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(\N)NCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is PTXCPYXFENVISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2N3O/c1-15-10(14)16-5-6-4-7(11)2-3-8(6)17-9(12)13/h2-4,9H,5H2,1H3,(H3,14,15,16).
What are the key properties of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 308.13 g/mol, XLogP of 2.08, 4 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]-2-methylguanidine is sourced from PubChem (CID 110930479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).