[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea

C9H6BrF4N3O2 — CID 168531916

IUPAC[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1c(Br)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C9H6BrF4N3O2/c10-5-1-2-6(19-9(12,13)14)7(11)4(5)3-16-17-8(15)18/h1-3H,(H3,15,17,18)
InChIKeyIPTDNCURLLNGAE-UHFFFAOYSA-N
MW344.06 g/mol
LogP2.49
Rot. Bonds3

About [[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea

[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea (PubChem CID 168531916) has the molecular formula C9H6BrF4N3O2 and a molecular weight of 344.06 g/mol. Its IUPAC name is [[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
PubChem CID168531916
Molecular FormulaC9H6BrF4N3O2
Molecular Weight344.06 g/mol
Exact Mass342.96
IUPAC Name[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1c(Br)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C9H6BrF4N3O2/c10-5-1-2-6(19-9(12,13)14)7(11)4(5)3-16-17-8(15)18/h1-3H,(H3,15,17,18)
InChIKeyIPTDNCURLLNGAE-UHFFFAOYSA-N
XLogP2.49
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.06
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533631
[(6-bromo-2,3-difluorophenyl)methylideneamino]urea
CID 168531753
[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533588
[(2,3,6-trifluorophenyl)methylideneamino]urea
CID 168531688
2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574384
[(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea
CID 168534076
[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535862
[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168534047
[[2-(difluoromethoxy)-5-fluorophenyl]methylideneamino]urea
CID 168534079
[[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533600
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988
(NE)-N-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
CID 118482126

Frequently Asked Questions

What is the IUPAC name of [[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea (CID 168531916) is [[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea is NC(=O)NN=Cc1c(Br)ccc(OC(F)(F)F)c1F.
What is the InChIKey of [[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea?
The InChIKey is IPTDNCURLLNGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF4N3O2/c10-5-1-2-6(19-9(12,13)14)7(11)4(5)3-16-17-8(15)18/h1-3H,(H3,15,17,18).
What are the key properties of [[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea?
[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea has a molecular weight of 344.06 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 168531916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).