1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea

C13H9F5N4O — CID 97347081

IUPAC1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea
SMILESO=C(Nc1cccnn1)N[C@H](c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C13H9F5N4O/c14-7-3-1-4-8(15)10(7)11(13(16,17)18)21-12(23)20-9-5-2-6-19-22-9/h1-6,11H,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyLZRHKOHXNWDDHJ-LLVKDONJSA-N
MW332.23 g/mol
LogP3.18
Rot. Bonds3

About 1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea

1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea (PubChem CID 97347081) has the molecular formula C13H9F5N4O and a molecular weight of 332.23 g/mol. Its IUPAC name is 1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea.

Molecular Properties

Compound Name1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea
PubChem CID97347081
Molecular FormulaC13H9F5N4O
Molecular Weight332.23 g/mol
Exact Mass332.07
IUPAC Name1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea
SMILESO=C(Nc1cccnn1)N[C@H](c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C13H9F5N4O/c14-7-3-1-4-8(15)10(7)11(13(16,17)18)21-12(23)20-9-5-2-6-19-22-9/h1-6,11H,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyLZRHKOHXNWDDHJ-LLVKDONJSA-N
XLogP3.18
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea?
The IUPAC name of 1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea (CID 97347081) is 1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea.
What is the SMILES notation for 1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea?
The canonical SMILES for 1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea is O=C(Nc1cccnn1)N[C@H](c1c(F)cccc1F)C(F)(F)F.
What is the InChIKey of 1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea?
The InChIKey is LZRHKOHXNWDDHJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H9F5N4O/c14-7-3-1-4-8(15)10(7)11(13(16,17)18)21-12(23)20-9-5-2-6-19-22-9/h1-6,11H,(H2,20,21,22,23)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea?
1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea has a molecular weight of 332.23 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea is sourced from PubChem (CID 97347081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).