1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O2 — CID 111486942

IUPAC1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCC(O)CCN(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-6(14)3-4-13(2)7(15)12-5-8(9,10)11/h6,14H,3-5H2,1-2H3,(H,12,15)
InChIKeyLNFCXJITUHWSHV-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.96
Rot. Bonds4

About 1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 111486942) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID111486942
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCC(O)CCN(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-6(14)3-4-13(2)7(15)12-5-8(9,10)11/h6,14H,3-5H2,1-2H3,(H,12,15)
InChIKeyLNFCXJITUHWSHV-UHFFFAOYSA-N
XLogP0.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (CID 111486942) is 1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is CC(O)CCN(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LNFCXJITUHWSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-6(14)3-4-13(2)7(15)12-5-8(9,10)11/h6,14H,3-5H2,1-2H3,(H,12,15).
What are the key properties of 1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 228.21 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 111486942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).