1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea

C19H21F3N2O2 — CID 56764259

IUPAC1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H21F3N2O2/c20-19(21,22)18(26,16-11-5-2-6-12-16)14-24-17(25)23-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12,26H,7,10,13-14H2,(H2,23,24,25)
InChIKeyRLFMCOOCERLTRH-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.37
Rot. Bonds7

About 1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea

1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea (PubChem CID 56764259) has the molecular formula C19H21F3N2O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
PubChem CID56764259
Molecular FormulaC19H21F3N2O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Name1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H21F3N2O2/c20-19(21,22)18(26,16-11-5-2-6-12-16)14-24-17(25)23-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12,26H,7,10,13-14H2,(H2,23,24,25)
InChIKeyRLFMCOOCERLTRH-UHFFFAOYSA-N
XLogP3.37
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.37
H-Bond Donors ≤ 53
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-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The IUPAC name of 1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea (CID 56764259) is 1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea.
What is the SMILES notation for 1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The canonical SMILES for 1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea is O=C(NCCCc1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The InChIKey is RLFMCOOCERLTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2/c20-19(21,22)18(26,16-11-5-2-6-12-16)14-24-17(25)23-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12,26H,7,10,13-14H2,(H2,23,24,25).
What are the key properties of 1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea has a molecular weight of 366.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea is sourced from PubChem (CID 56764259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).