[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea

C9H9BrFN3O — CID 168533953

IUPAC[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(F)cc1CBr
InChIInChI=1S/C9H9BrFN3O/c10-4-7-3-8(11)2-1-6(7)5-13-14-9(12)15/h1-3,5H,4H2,(H3,12,14,15)
InChIKeyALPLWCLCTFPBGX-UHFFFAOYSA-N
MW274.09 g/mol
LogP1.72
Rot. Bonds3

About [[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea

[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea (PubChem CID 168533953) has the molecular formula C9H9BrFN3O and a molecular weight of 274.09 g/mol. Its IUPAC name is [[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea
PubChem CID168533953
Molecular FormulaC9H9BrFN3O
Molecular Weight274.09 g/mol
Exact Mass272.99
IUPAC Name[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(F)cc1CBr
InChIInChI=1S/C9H9BrFN3O/c10-4-7-3-8(11)2-1-6(7)5-13-14-9(12)15/h1-3,5H,4H2,(H3,12,14,15)
InChIKeyALPLWCLCTFPBGX-UHFFFAOYSA-N
XLogP1.72
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 51.72
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-(bromomethyl)-2-fluorophenyl]methylideneamino]urea
CID 168533942
[(E)-(5-fluoro-2-methylphenyl)methylideneamino]urea
CID 103942661
2-[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]guanidine
CID 168591297
[[2-(difluoromethoxy)-5-fluorophenyl]methylideneamino]urea
CID 168534079
[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea
CID 168533519
2-(bromomethyl)-4-fluorobenzaldehyde
CID 98041715
[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea
CID 168533678
[[2-[(4-chlorophenyl)methoxy]-4-fluorophenyl]methylideneamino]urea
CID 168532167
[[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 168533940
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168532739
[(4-bromo-2-chlorophenyl)methylideneamino]urea
CID 137318192

Frequently Asked Questions

What is the IUPAC name of [[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea?
The IUPAC name of [[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea (CID 168533953) is [[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea.
What is the SMILES notation for [[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea?
The canonical SMILES for [[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea is NC(=O)NN=Cc1ccc(F)cc1CBr.
What is the InChIKey of [[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea?
The InChIKey is ALPLWCLCTFPBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN3O/c10-4-7-3-8(11)2-1-6(7)5-13-14-9(12)15/h1-3,5H,4H2,(H3,12,14,15).
What are the key properties of [[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea?
[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea has a molecular weight of 274.09 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea is sourced from PubChem (CID 168533953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).