[[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea

C10H9BrF3N3O — CID 168533940

IUPAC[[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C10H9BrF3N3O/c11-4-7-2-1-6(5-16-17-9(15)18)3-8(7)10(12,13)14/h1-3,5H,4H2,(H3,15,17,18)
InChIKeyZSTYJZNQHCOZJA-UHFFFAOYSA-N
MW324.10 g/mol
LogP2.60
Rot. Bonds3

About [[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea

[[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 168533940) has the molecular formula C10H9BrF3N3O and a molecular weight of 324.10 g/mol. Its IUPAC name is [[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea
PubChem CID168533940
Molecular FormulaC10H9BrF3N3O
Molecular Weight324.10 g/mol
Exact Mass322.99
IUPAC Name[[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C10H9BrF3N3O/c11-4-7-2-1-6(5-16-17-9(15)18)3-8(7)10(12,13)14/h1-3,5H,4H2,(H3,15,17,18)
InChIKeyZSTYJZNQHCOZJA-UHFFFAOYSA-N
XLogP2.60
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.60
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'}

Analyze [[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea
CID 168533953
[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea
CID 168533259
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
4-[(carbamoylhydrazinylidene)methyl]benzoic acid
CID 2588651
[[4-(cyclopentyloxymethyl)-3-fluorophenyl]methylideneamino]urea
CID 168532079
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[(6-hydroxynaphthalen-2-yl)methylideneamino]urea
CID 168531736
[[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]urea
CID 168532425
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6871859
[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168535871
[[4-(bromomethyl)-2-fluorophenyl]methylideneamino]urea
CID 168533942

Frequently Asked Questions

What is the IUPAC name of [[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea (CID 168533940) is [[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea is NC(=O)NN=Cc1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of [[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea?
The InChIKey is ZSTYJZNQHCOZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N3O/c11-4-7-2-1-6(5-16-17-9(15)18)3-8(7)10(12,13)14/h1-3,5H,4H2,(H3,15,17,18).
What are the key properties of [[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea?
[[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea has a molecular weight of 324.10 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168533940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).