1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea

C16H21F3N2O2 — CID 75379158

IUPAC1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)N(C)CC(O)C1CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O2/c1-10(12-5-3-4-6-13(12)16(17,18)19)20-15(23)21(2)9-14(22)11-7-8-11/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,20,23)
InChIKeyUEFZTXDEFKJAOP-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.18
Rot. Bonds5

About 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea

1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 75379158) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID75379158
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)N(C)CC(O)C1CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O2/c1-10(12-5-3-4-6-13(12)16(17,18)19)20-15(23)21(2)9-14(22)11-7-8-11/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,20,23)
InChIKeyUEFZTXDEFKJAOP-UHFFFAOYSA-N
XLogP3.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea (CID 75379158) is 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea is CC(NC(=O)N(C)CC(O)C1CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is UEFZTXDEFKJAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-10(12-5-3-4-6-13(12)16(17,18)19)20-15(23)21(2)9-14(22)11-7-8-11/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,20,23).
What are the key properties of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea?
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 330.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 75379158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).