1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea

C10H19F3N2O3 — CID 75894547

IUPAC1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)COCC(O)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2O3/c1-7(2)4-18-5-8(16)3-14-9(17)15-6-10(11,12)13/h7-8,16H,3-6H2,1-2H3,(H2,14,15,17)
InChIKeyMLBMNAHIBSSXDH-UHFFFAOYSA-N
MW272.27 g/mol
LogP0.88
Rot. Bonds7

About 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 75894547) has the molecular formula C10H19F3N2O3 and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID75894547
Molecular FormulaC10H19F3N2O3
Molecular Weight272.27 g/mol
Exact Mass272.13
IUPAC Name1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)COCC(O)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2O3/c1-7(2)4-18-5-8(16)3-14-9(17)15-6-10(11,12)13/h7-8,16H,3-6H2,1-2H3,(H2,14,15,17)
InChIKeyMLBMNAHIBSSXDH-UHFFFAOYSA-N
XLogP0.88
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea (CID 75894547) is 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea is CC(C)COCC(O)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is MLBMNAHIBSSXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O3/c1-7(2)4-18-5-8(16)3-14-9(17)15-6-10(11,12)13/h7-8,16H,3-6H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 272.27 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 75894547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).