1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine

C16H17BrFN3O — CID 120662574

IUPAC1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccco1)N[C@@H]1C[C@H]1c1ccc(Br)c(F)c1
InChIInChI=1S/C16H17BrFN3O/c1-19-16(20-9-11-3-2-6-22-11)21-15-8-12(15)10-4-5-13(17)14(18)7-10/h2-7,12,15H,8-9H2,1H3,(H2,19,20,21)/t12-,15+/m0/s1
InChIKeyMDYVTSIOLHAZES-SWLSCSKDSA-N
MW366.23 g/mol
LogP3.40
Rot. Bonds4

About 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine

1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine (PubChem CID 120662574) has the molecular formula C16H17BrFN3O and a molecular weight of 366.23 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine
PubChem CID120662574
Molecular FormulaC16H17BrFN3O
Molecular Weight366.23 g/mol
Exact Mass365.05
IUPAC Name1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccco1)N[C@@H]1C[C@H]1c1ccc(Br)c(F)c1
InChIInChI=1S/C16H17BrFN3O/c1-19-16(20-9-11-3-2-6-22-11)21-15-8-12(15)10-4-5-13(17)14(18)7-10/h2-7,12,15H,8-9H2,1H3,(H2,19,20,21)/t12-,15+/m0/s1
InChIKeyMDYVTSIOLHAZES-SWLSCSKDSA-N
XLogP3.40
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 53.40
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-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 120671441
1-[2-(2-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110938675
1-[3-(3,5-difluorophenyl)cyclobutyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 120671777
1-[2-(3-chlorophenyl)cyclopropyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111775567
1-cyclopentyl-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110991138
1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
CID 86778612
1-(furan-2-ylmethyl)-2-methyl-3-[3-(2-methylphenyl)cyclobutyl]guanidine;hydroiodide
CID 120679723
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586448
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-3-(furan-2-ylmethyl)-2-methylguanidine
CID 86779371
1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 124777358
1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111790104
1-(furan-2-ylmethyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
CID 119132815

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine (CID 120662574) is 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine is C/N=C(\NCc1ccco1)N[C@@H]1C[C@H]1c1ccc(Br)c(F)c1.
What is the InChIKey of 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The InChIKey is MDYVTSIOLHAZES-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H17BrFN3O/c1-19-16(20-9-11-3-2-6-22-11)21-15-8-12(15)10-4-5-13(17)14(18)7-10/h2-7,12,15H,8-9H2,1H3,(H2,19,20,21)/t12-,15+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine has a molecular weight of 366.23 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 120662574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).