1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea

C12H15F3N2O — CID 23548361

IUPAC1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c1-8(2)17-11(18)16-7-9-5-3-4-6-10(9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18)
InChIKeyZLVBALODULIYQC-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.91
Rot. Bonds3

About 1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea

1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 23548361) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID23548361
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c1-8(2)17-11(18)16-7-9-5-3-4-6-10(9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18)
InChIKeyZLVBALODULIYQC-UHFFFAOYSA-N
XLogP2.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea (CID 23548361) is 1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea is CC(C)NC(=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of 1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is ZLVBALODULIYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-8(2)17-11(18)16-7-9-5-3-4-6-10(9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea?
1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 260.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 23548361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).