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

C17H17F3N2O2 — CID 56764253

IUPAC1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
SMILESO=C(NCc1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)16(24,14-9-5-2-6-10-14)12-22-15(23)21-11-13-7-3-1-4-8-13/h1-10,24H,11-12H2,(H2,21,22,23)
InChIKeyOIDSKKHNEPWSCK-UHFFFAOYSA-N
MW338.33 g/mol
LogP2.94
Rot. Bonds5

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

1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea (PubChem CID 56764253) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
PubChem CID56764253
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
SMILESO=C(NCc1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)16(24,14-9-5-2-6-10-14)12-22-15(23)21-11-13-7-3-1-4-8-13/h1-10,24H,11-12H2,(H2,21,22,23)
InChIKeyOIDSKKHNEPWSCK-UHFFFAOYSA-N
XLogP2.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The IUPAC name of 1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea (CID 56764253) is 1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea.
What is the SMILES notation for 1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The canonical SMILES for 1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea is O=C(NCc1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The InChIKey is OIDSKKHNEPWSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c18-17(19,20)16(24,14-9-5-2-6-10-14)12-22-15(23)21-11-13-7-3-1-4-8-13/h1-10,24H,11-12H2,(H2,21,22,23).
What are the key properties of 1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea has a molecular weight of 338.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea is sourced from PubChem (CID 56764253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).