2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine

C9H10BrFN4 — CID 168591296

IUPAC2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(CBr)c(F)c1
InChIInChI=1S/C9H10BrFN4/c10-4-7-2-1-6(3-8(7)11)5-14-15-9(12)13/h1-3,5H,4H2,(H4,12,13,15)
InChIKeyQQCIIEWNBPCSAT-UHFFFAOYSA-N
MW273.11 g/mol
LogP1.33
Rot. Bonds3

About 2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine

2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine (PubChem CID 168591296) has the molecular formula C9H10BrFN4 and a molecular weight of 273.11 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine
PubChem CID168591296
Molecular FormulaC9H10BrFN4
Molecular Weight273.11 g/mol
Exact Mass272.01
IUPAC Name2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(CBr)c(F)c1
InChIInChI=1S/C9H10BrFN4/c10-4-7-2-1-6(3-8(7)11)5-14-15-9(12)13/h1-3,5H,4H2,(H4,12,13,15)
InChIKeyQQCIIEWNBPCSAT-UHFFFAOYSA-N
XLogP1.33
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoro-4-hydroxyphenyl)methylideneamino]guanidine
CID 168592367
2-[(3-bromo-4-fluorophenyl)methylideneamino]guanidine
CID 66841829
2-[[4-(cyclopentyloxymethyl)-3-fluorophenyl]methylideneamino]guanidine
CID 168590831
2-[[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]methylideneamino]guanidine
CID 168590701
2-[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]guanidine
CID 168591297
2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880621
2-[[4-(bromomethyl)-2-fluorophenyl]methylideneamino]guanidine
CID 168591308
2-[(E)-(3,4-dibromophenyl)methylideneamino]guanidine
CID 44542176
2-[(4-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573
2-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-1-hydroxyguanidine
CID 173023981
2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]guanidine
CID 168591423
2-[(E)-(3,4-difluorophenyl)methylideneamino]-1-hydroxyguanidine
CID 173024102

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine (CID 168591296) is 2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine is NC(N)=NN=Cc1ccc(CBr)c(F)c1.
What is the InChIKey of 2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine?
The InChIKey is QQCIIEWNBPCSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN4/c10-4-7-2-1-6(3-8(7)11)5-14-15-9(12)13/h1-3,5H,4H2,(H4,12,13,15).
What are the key properties of 2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine?
2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine has a molecular weight of 273.11 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine is sourced from PubChem (CID 168591296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).