1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea

C16H15F3N2O — CID 51944180

IUPAC1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[C@@H](NC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H15F3N2O/c1-11(12-7-3-2-4-8-12)20-15(22)21-14-10-6-5-9-13(14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m1/s1
InChIKeyNNGHMZIOCSITOZ-LLVKDONJSA-N
MW308.30 g/mol
LogP4.59
Rot. Bonds3

About 1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 51944180) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID51944180
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[C@@H](NC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H15F3N2O/c1-11(12-7-3-2-4-8-12)20-15(22)21-14-10-6-5-9-13(14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m1/s1
InChIKeyNNGHMZIOCSITOZ-LLVKDONJSA-N
XLogP4.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 51944180) is 1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea is C[C@@H](NC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of 1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is NNGHMZIOCSITOZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-11(12-7-3-2-4-8-12)20-15(22)21-14-10-6-5-9-13(14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 308.30 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-phenylethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 51944180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).