1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

C13H23F3N2O2 — CID 78882567

IUPAC1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESO=C(NCCCOCC(F)(F)F)NCCC1CCCC1
InChIInChI=1S/C13H23F3N2O2/c14-13(15,16)10-20-9-3-7-17-12(19)18-8-6-11-4-1-2-5-11/h11H,1-10H2,(H2,17,18,19)
InChIKeyBPAVXGJFKYVQCJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.83
Rot. Bonds8

About 1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (PubChem CID 78882567) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.

Molecular Properties

Compound Name1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
PubChem CID78882567
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESO=C(NCCCOCC(F)(F)F)NCCC1CCCC1
InChIInChI=1S/C13H23F3N2O2/c14-13(15,16)10-20-9-3-7-17-12(19)18-8-6-11-4-1-2-5-11/h11H,1-10H2,(H2,17,18,19)
InChIKeyBPAVXGJFKYVQCJ-UHFFFAOYSA-N
XLogP2.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.83
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-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The IUPAC name of 1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (CID 78882567) is 1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.
What is the SMILES notation for 1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The canonical SMILES for 1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is O=C(NCCCOCC(F)(F)F)NCCC1CCCC1.
What is the InChIKey of 1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The InChIKey is BPAVXGJFKYVQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c14-13(15,16)10-20-9-3-7-17-12(19)18-8-6-11-4-1-2-5-11/h11H,1-10H2,(H2,17,18,19).
What are the key properties of 1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea has a molecular weight of 296.33 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is sourced from PubChem (CID 78882567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).