1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea

C9H8BrF3N4O — CID 21161527

IUPAC1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea
SMILESNC(N)=NC(=O)Nc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C9H8BrF3N4O/c10-5-3-1-2-4(9(11,12)13)6(5)16-8(18)17-7(14)15/h1-3H,(H5,14,15,16,17,18)
InChIKeyBBSGDZAOPLEZDW-UHFFFAOYSA-N
MW325.09 g/mol
LogP2.27
Rot. Bonds1

About 1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea

1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea (PubChem CID 21161527) has the molecular formula C9H8BrF3N4O and a molecular weight of 325.09 g/mol. Its IUPAC name is 1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea.

Molecular Properties

Compound Name1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea
PubChem CID21161527
Molecular FormulaC9H8BrF3N4O
Molecular Weight325.09 g/mol
Exact Mass323.98
IUPAC Name1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea
SMILESNC(N)=NC(=O)Nc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C9H8BrF3N4O/c10-5-3-1-2-4(9(11,12)13)6(5)16-8(18)17-7(14)15/h1-3H,(H5,14,15,16,17,18)
InChIKeyBBSGDZAOPLEZDW-UHFFFAOYSA-N
XLogP2.27
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.09
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea?
The IUPAC name of 1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea (CID 21161527) is 1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea.
What is the SMILES notation for 1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea?
The canonical SMILES for 1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea is NC(N)=NC(=O)Nc1c(Br)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea?
The InChIKey is BBSGDZAOPLEZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N4O/c10-5-3-1-2-4(9(11,12)13)6(5)16-8(18)17-7(14)15/h1-3H,(H5,14,15,16,17,18).
What are the key properties of 1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea?
1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea has a molecular weight of 325.09 g/mol, XLogP of 2.27, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea is sourced from PubChem (CID 21161527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).