1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C10H10BrF3N4O2 — CID 107800938

IUPAC1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H10BrF3N4O2/c11-5-1-2-6(8(15)18-20)7(3-5)17-9(19)16-4-10(12,13)14/h1-3,20H,4H2,(H2,15,18)(H2,16,17,19)
InChIKeyKMDJTLCZUDYTID-UHFFFAOYSA-N
MW355.11 g/mol
LogP2.23
Rot. Bonds3

About 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 107800938) has the molecular formula C10H10BrF3N4O2 and a molecular weight of 355.11 g/mol. Its IUPAC name is 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID107800938
Molecular FormulaC10H10BrF3N4O2
Molecular Weight355.11 g/mol
Exact Mass353.99
IUPAC Name1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H10BrF3N4O2/c11-5-1-2-6(8(15)18-20)7(3-5)17-9(19)16-4-10(12,13)14/h1-3,20H,4H2,(H2,15,18)(H2,16,17,19)
InChIKeyKMDJTLCZUDYTID-UHFFFAOYSA-N
XLogP2.23
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116654301
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea
CID 114002745
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 107800560
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclohexylurea
CID 107800939
3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea
CID 107800929
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107800714
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylsulfanylpropanamide
CID 107800712
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 107800557
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
2-bromo-N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800705
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800688

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 107800938) is 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N/C(=N/O)c1ccc(Br)cc1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KMDJTLCZUDYTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N4O2/c11-5-1-2-6(8(15)18-20)7(3-5)17-9(19)16-4-10(12,13)14/h1-3,20H,4H2,(H2,15,18)(H2,16,17,19).
What are the key properties of 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 355.11 g/mol, XLogP of 2.23, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 107800938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).