1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine

C15H16BrF2N3O2 — CID 110934949

IUPAC1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccco1)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C15H16BrF2N3O2/c1-19-15(21-9-12-3-2-6-22-12)20-8-10-7-11(16)4-5-13(10)23-14(17)18/h2-7,14H,8-9H2,1H3,(H2,19,20,21)
InChIKeyLCXRVYPECAPHLU-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.51
Rot. Bonds6

About 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine

1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine (PubChem CID 110934949) has the molecular formula C15H16BrF2N3O2 and a molecular weight of 388.21 g/mol. Its IUPAC name is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
PubChem CID110934949
Molecular FormulaC15H16BrF2N3O2
Molecular Weight388.21 g/mol
Exact Mass387.04
IUPAC Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccco1)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C15H16BrF2N3O2/c1-19-15(21-9-12-3-2-6-22-12)20-8-10-7-11(16)4-5-13(10)23-14(17)18/h2-7,14H,8-9H2,1H3,(H2,19,20,21)
InChIKeyLCXRVYPECAPHLU-UHFFFAOYSA-N
XLogP3.51
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956506
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410513
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110944963
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]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410512
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015241
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
1-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 110933655
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938808
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544328
(2S)-2-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119313626

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine (CID 110934949) is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine is C/N=C(\NCc1ccco1)NCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The InChIKey is LCXRVYPECAPHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2N3O2/c1-19-15(21-9-12-3-2-6-22-12)20-8-10-7-11(16)4-5-13(10)23-14(17)18/h2-7,14H,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine has a molecular weight of 388.21 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 110934949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).