1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C15H18BrF4N3O — CID 51118253

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCc1cc(Br)ccc1F)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H18BrF4N3O/c16-12-1-2-13(17)11(5-12)7-22-14(24)21-6-10-3-4-23(8-10)9-15(18,19)20/h1-2,5,10H,3-4,6-9H2,(H2,21,22,24)
InChIKeyRJVYGQQJKYQMCZ-UHFFFAOYSA-N
MW412.23 g/mol
LogP3.27
Rot. Bonds5

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 51118253) has the molecular formula C15H18BrF4N3O and a molecular weight of 412.23 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID51118253
Molecular FormulaC15H18BrF4N3O
Molecular Weight412.23 g/mol
Exact Mass411.06
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCc1cc(Br)ccc1F)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H18BrF4N3O/c16-12-1-2-13(17)11(5-12)7-22-14(24)21-6-10-3-4-23(8-10)9-15(18,19)20/h1-2,5,10H,3-4,6-9H2,(H2,21,22,24)
InChIKeyRJVYGQQJKYQMCZ-UHFFFAOYSA-N
XLogP3.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 51118253) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is O=C(NCc1cc(Br)ccc1F)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is RJVYGQQJKYQMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF4N3O/c16-12-1-2-13(17)11(5-12)7-22-14(24)21-6-10-3-4-23(8-10)9-15(18,19)20/h1-2,5,10H,3-4,6-9H2,(H2,21,22,24).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 412.23 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 51118253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).