1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea

C13H12F4N2O — CID 71919024

IUPAC1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea
SMILESO=C(NCc1c(F)c(F)cc(F)c1F)NC1CC=CC1
InChIInChI=1S/C13H12F4N2O/c14-9-5-10(15)12(17)8(11(9)16)6-18-13(20)19-7-3-1-2-4-7/h1-2,5,7H,3-4,6H2,(H2,18,19,20)
InChIKeyBRUOYTZVFMRKQX-UHFFFAOYSA-N
MW288.24 g/mol
LogP2.76
Rot. Bonds3

About 1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea

1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea (PubChem CID 71919024) has the molecular formula C13H12F4N2O and a molecular weight of 288.24 g/mol. Its IUPAC name is 1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea
PubChem CID71919024
Molecular FormulaC13H12F4N2O
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea
SMILESO=C(NCc1c(F)c(F)cc(F)c1F)NC1CC=CC1
InChIInChI=1S/C13H12F4N2O/c14-9-5-10(15)12(17)8(11(9)16)6-18-13(20)19-7-3-1-2-4-7/h1-2,5,7H,3-4,6H2,(H2,18,19,20)
InChIKeyBRUOYTZVFMRKQX-UHFFFAOYSA-N
XLogP2.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea?
The IUPAC name of 1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea (CID 71919024) is 1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea.
What is the SMILES notation for 1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea?
The canonical SMILES for 1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea is O=C(NCc1c(F)c(F)cc(F)c1F)NC1CC=CC1.
What is the InChIKey of 1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea?
The InChIKey is BRUOYTZVFMRKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O/c14-9-5-10(15)12(17)8(11(9)16)6-18-13(20)19-7-3-1-2-4-7/h1-2,5,7H,3-4,6H2,(H2,18,19,20).
What are the key properties of 1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea?
1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea has a molecular weight of 288.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopent-3-en-1-yl-3-[(2,3,5,6-tetrafluorophenyl)methyl]urea is sourced from PubChem (CID 71919024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).