1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

C17H17F3N2O2 — CID 4586304

IUPAC1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESO=C(Nc1ccccc1)N(Cc1ccccc1)CC(O)C(F)(F)F
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)15(23)12-22(11-13-7-3-1-4-8-13)16(24)21-14-9-5-2-6-10-14/h1-10,15,23H,11-12H2,(H,21,24)
InChIKeyDSENVSORJPEBJV-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.64
Rot. Bonds5

About 1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (PubChem CID 4586304) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
PubChem CID4586304
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESO=C(Nc1ccccc1)N(Cc1ccccc1)CC(O)C(F)(F)F
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)15(23)12-22(11-13-7-3-1-4-8-13)16(24)21-14-9-5-2-6-10-14/h1-10,15,23H,11-12H2,(H,21,24)
InChIKeyDSENVSORJPEBJV-UHFFFAOYSA-N
XLogP3.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The IUPAC name of 1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (CID 4586304) is 1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The canonical SMILES for 1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is O=C(Nc1ccccc1)N(Cc1ccccc1)CC(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The InChIKey is DSENVSORJPEBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c18-17(19,20)15(23)12-22(11-13-7-3-1-4-8-13)16(24)21-14-9-5-2-6-10-14/h1-10,15,23H,11-12H2,(H,21,24).
What are the key properties of 1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea has a molecular weight of 338.33 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 4586304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).