2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine

C11H12BrF2N3 — CID 122081958

IUPAC2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine
SMILESN/C(=N\Cc1c(F)cc(Br)cc1F)NC1CC1
InChIInChI=1S/C11H12BrF2N3/c12-6-3-9(13)8(10(14)4-6)5-16-11(15)17-7-1-2-7/h3-4,7H,1-2,5H2,(H3,15,16,17)
InChIKeyOTURTCBWBNFJHB-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.29
Rot. Bonds3

About 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine

2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine (PubChem CID 122081958) has the molecular formula C11H12BrF2N3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine.

Molecular Properties

Compound Name2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine
PubChem CID122081958
Molecular FormulaC11H12BrF2N3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine
SMILESN/C(=N\Cc1c(F)cc(Br)cc1F)NC1CC1
InChIInChI=1S/C11H12BrF2N3/c12-6-3-9(13)8(10(14)4-6)5-16-11(15)17-7-1-2-7/h3-4,7H,1-2,5H2,(H3,15,16,17)
InChIKeyOTURTCBWBNFJHB-UHFFFAOYSA-N
XLogP2.29
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine
CID 122095501
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine
CID 62532592
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide
CID 119120172
1-cyclopropyl-2-(pyridin-4-ylmethyl)guanidine
CID 62362184
1-cyclohexyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine
CID 111714269
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
1-cyclopropyl-2-[(2-methylphenyl)methyl]guanidine
CID 62364183
2-[(2-chlorophenyl)methyl]-1-cyclopropylguanidine
CID 62364373
1-cyclopropyl-2-(thiophen-3-ylmethyl)guanidine
CID 62407822
1-cyclohexyl-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804422

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine?
The IUPAC name of 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine (CID 122081958) is 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine.
What is the SMILES notation for 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine?
The canonical SMILES for 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine is N/C(=N\Cc1c(F)cc(Br)cc1F)NC1CC1.
What is the InChIKey of 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine?
The InChIKey is OTURTCBWBNFJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2N3/c12-6-3-9(13)8(10(14)4-6)5-16-11(15)17-7-1-2-7/h3-4,7H,1-2,5H2,(H3,15,16,17).
What are the key properties of 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine?
2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine has a molecular weight of 304.14 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine is sourced from PubChem (CID 122081958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).