1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C16H17BrF3N3O — CID 109471175

IUPAC1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H17BrF3N3O/c1-21-15(22-9-8-16(18,19)20)23-10-13-6-7-14(24-13)11-2-4-12(17)5-3-11/h2-7H,8-10H2,1H3,(H2,21,22,23)
InChIKeyHMTDOMVKJOAJKS-UHFFFAOYSA-N
MW404.23 g/mol
LogP4.33
Rot. Bonds5

About 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471175) has the molecular formula C16H17BrF3N3O and a molecular weight of 404.23 g/mol. Its IUPAC name is 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471175
Molecular FormulaC16H17BrF3N3O
Molecular Weight404.23 g/mol
Exact Mass403.05
IUPAC Name1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H17BrF3N3O/c1-21-15(22-9-8-16(18,19)20)23-10-13-6-7-14(24-13)11-2-4-12(17)5-3-11/h2-7H,8-10H2,1H3,(H2,21,22,23)
InChIKeyHMTDOMVKJOAJKS-UHFFFAOYSA-N
XLogP4.33
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 54.33
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-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473941
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474037
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474678
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999960
4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109471818
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140285
1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474589
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methoxyacetamide
CID 47140638
N-[[5-(4-bromophenyl)furan-2-yl]methyl]butan-1-amine
CID 4723752
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472827
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471054
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-5-methylfuran-2-carboxamide
CID 46683025

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471175) is 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is HMTDOMVKJOAJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N3O/c1-21-15(22-9-8-16(18,19)20)23-10-13-6-7-14(24-13)11-2-4-12(17)5-3-11/h2-7H,8-10H2,1H3,(H2,21,22,23).
What are the key properties of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 404.23 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).