1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C12H13BrClF3N2O2 — CID 86850629

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H13BrClF3N2O2/c13-9-2-1-8(10(14)5-9)6-19-11(20)18-3-4-21-7-12(15,16)17/h1-2,5H,3-4,6-7H2,(H2,18,19,20)
InChIKeyGNAIZNIFOLDFAA-UHFFFAOYSA-N
MW389.60 g/mol
LogP3.48
Rot. Bonds6

About 1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 86850629) has the molecular formula C12H13BrClF3N2O2 and a molecular weight of 389.60 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID86850629
Molecular FormulaC12H13BrClF3N2O2
Molecular Weight389.60 g/mol
Exact Mass387.98
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H13BrClF3N2O2/c13-9-2-1-8(10(14)5-9)6-19-11(20)18-3-4-21-7-12(15,16)17/h1-2,5H,3-4,6-7H2,(H2,18,19,20)
InChIKeyGNAIZNIFOLDFAA-UHFFFAOYSA-N
XLogP3.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.60
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 86850629) is 1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is O=C(NCCOCC(F)(F)F)NCc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is GNAIZNIFOLDFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF3N2O2/c13-9-2-1-8(10(14)5-9)6-19-11(20)18-3-4-21-7-12(15,16)17/h1-2,5H,3-4,6-7H2,(H2,18,19,20).
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 389.60 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 86850629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).