1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea

C13H18BrFN2O2 — CID 56827161

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea
SMILESCCC(C)(O)CNC(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H18BrFN2O2/c1-3-13(2,19)8-17-12(18)16-7-9-4-10(14)6-11(15)5-9/h4-6,19H,3,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyLHYRUCQHSZNDHF-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.55
Rot. Bonds5

About 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea

1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea (PubChem CID 56827161) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea
PubChem CID56827161
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea
SMILESCCC(C)(O)CNC(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H18BrFN2O2/c1-3-13(2,19)8-17-12(18)16-7-9-4-10(14)6-11(15)5-9/h4-6,19H,3,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyLHYRUCQHSZNDHF-UHFFFAOYSA-N
XLogP2.55
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea (CID 56827161) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea is CCC(C)(O)CNC(=O)NCc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea?
The InChIKey is LHYRUCQHSZNDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-3-13(2,19)8-17-12(18)16-7-9-4-10(14)6-11(15)5-9/h4-6,19H,3,7-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea?
1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea has a molecular weight of 333.20 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 56827161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).