[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea

C8H6BrClFN3O — CID 168533678

IUPAC[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(Cl)c(Br)c1F
InChIInChI=1S/C8H6BrClFN3O/c9-6-5(10)2-1-4(7(6)11)3-13-14-8(12)15/h1-3H,(H3,12,14,15)
InChIKeyMJPSACIXVVMWGJ-UHFFFAOYSA-N
MW294.51 g/mol
LogP2.24
Rot. Bonds2

About [(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea

[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea (PubChem CID 168533678) has the molecular formula C8H6BrClFN3O and a molecular weight of 294.51 g/mol. Its IUPAC name is [(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea
PubChem CID168533678
Molecular FormulaC8H6BrClFN3O
Molecular Weight294.51 g/mol
Exact Mass292.94
IUPAC Name[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(Cl)c(Br)c1F
InChIInChI=1S/C8H6BrClFN3O/c9-6-5(10)2-1-4(7(6)11)3-13-14-8(12)15/h1-3H,(H3,12,14,15)
InChIKeyMJPSACIXVVMWGJ-UHFFFAOYSA-N
XLogP2.24
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

[(3-chloro-2,4-difluorophenyl)methylideneamino]urea
CID 168531838
[(4-bromo-2-chlorophenyl)methylideneamino]urea
CID 137318192
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988
[4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid
CID 168531850
[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea
CID 168534955
[(6-bromo-2,3-difluorophenyl)methylideneamino]urea
CID 168531753
[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533631
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533588
[(E)-(4-chloro-2-methylphenyl)methylideneamino]urea
CID 103846300
[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea
CID 168533953
[[2-chloro-4-(dimethylamino)phenyl]methylideneamino]urea
CID 168533720

Frequently Asked Questions

What is the IUPAC name of [(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea?
The IUPAC name of [(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea (CID 168533678) is [(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea.
What is the SMILES notation for [(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea?
The canonical SMILES for [(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea is NC(=O)NN=Cc1ccc(Cl)c(Br)c1F.
What is the InChIKey of [(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea?
The InChIKey is MJPSACIXVVMWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClFN3O/c9-6-5(10)2-1-4(7(6)11)3-13-14-8(12)15/h1-3H,(H3,12,14,15).
What are the key properties of [(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea?
[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea has a molecular weight of 294.51 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea is sourced from PubChem (CID 168533678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).