1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea

C14H16F4N2O2 — CID 56793707

IUPAC1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
SMILESO=C(NCCC(O)C(F)(F)F)NC1CCc2ccc(F)cc21
InChIInChI=1S/C14H16F4N2O2/c15-9-3-1-8-2-4-11(10(8)7-9)20-13(22)19-6-5-12(21)14(16,17)18/h1,3,7,11-12,21H,2,4-6H2,(H2,19,20,22)
InChIKeyUXSJZPVWXSVGIK-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.43
Rot. Bonds4

About 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea

1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea (PubChem CID 56793707) has the molecular formula C14H16F4N2O2 and a molecular weight of 320.29 g/mol. Its IUPAC name is 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea.

Molecular Properties

Compound Name1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
PubChem CID56793707
Molecular FormulaC14H16F4N2O2
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
SMILESO=C(NCCC(O)C(F)(F)F)NC1CCc2ccc(F)cc21
InChIInChI=1S/C14H16F4N2O2/c15-9-3-1-8-2-4-11(10(8)7-9)20-13(22)19-6-5-12(21)14(16,17)18/h1,3,7,11-12,21H,2,4-6H2,(H2,19,20,22)
InChIKeyUXSJZPVWXSVGIK-UHFFFAOYSA-N
XLogP2.43
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
The IUPAC name of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea (CID 56793707) is 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea.
What is the SMILES notation for 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
The canonical SMILES for 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea is O=C(NCCC(O)C(F)(F)F)NC1CCc2ccc(F)cc21.
What is the InChIKey of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
The InChIKey is UXSJZPVWXSVGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O2/c15-9-3-1-8-2-4-11(10(8)7-9)20-13(22)19-6-5-12(21)14(16,17)18/h1,3,7,11-12,21H,2,4-6H2,(H2,19,20,22).
What are the key properties of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea has a molecular weight of 320.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea is sourced from PubChem (CID 56793707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).