1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea

C15H25F3N2O3 — CID 71989753

IUPAC1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
SMILESCCOC1CC(NC(=O)NCCC(O)C(F)(F)F)C12CCCC2
InChIInChI=1S/C15H25F3N2O3/c1-2-23-12-9-10(14(12)6-3-4-7-14)20-13(22)19-8-5-11(21)15(16,17)18/h10-12,21H,2-9H2,1H3,(H2,19,20,22)
InChIKeyNDVTVLAAVJPCQP-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.34
Rot. Bonds6

About 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea

1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea (PubChem CID 71989753) has the molecular formula C15H25F3N2O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
PubChem CID71989753
Molecular FormulaC15H25F3N2O3
Molecular Weight338.37 g/mol
Exact Mass338.18
IUPAC Name1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
SMILESCCOC1CC(NC(=O)NCCC(O)C(F)(F)F)C12CCCC2
InChIInChI=1S/C15H25F3N2O3/c1-2-23-12-9-10(14(12)6-3-4-7-14)20-13(22)19-8-5-11(21)15(16,17)18/h10-12,21H,2-9H2,1H3,(H2,19,20,22)
InChIKeyNDVTVLAAVJPCQP-UHFFFAOYSA-N
XLogP2.34
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
The IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea (CID 71989753) is 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea.
What is the SMILES notation for 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
The canonical SMILES for 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea is CCOC1CC(NC(=O)NCCC(O)C(F)(F)F)C12CCCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
The InChIKey is NDVTVLAAVJPCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O3/c1-2-23-12-9-10(14(12)6-3-4-7-14)20-13(22)19-8-5-11(21)15(16,17)18/h10-12,21H,2-9H2,1H3,(H2,19,20,22).
What are the key properties of 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea has a molecular weight of 338.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea is sourced from PubChem (CID 71989753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).