1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O3 — CID 103749306

IUPAC1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CO)(CO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O3/c1-2-7(4-14,5-15)13-6(16)12-3-8(9,10)11/h14-15H,2-5H2,1H3,(H2,12,13,16)
InChIKeySNEZXQZTNBWDFD-UHFFFAOYSA-N
MW244.21 g/mol
LogP-0.02
Rot. Bonds5

About 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea

1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103749306) has the molecular formula C8H15F3N2O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID103749306
Molecular FormulaC8H15F3N2O3
Molecular Weight244.21 g/mol
Exact Mass244.10
IUPAC Name1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CO)(CO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O3/c1-2-7(4-14,5-15)13-6(16)12-3-8(9,10)11/h14-15H,2-5H2,1H3,(H2,12,13,16)
InChIKeySNEZXQZTNBWDFD-UHFFFAOYSA-N
XLogP-0.02
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea (CID 103749306) is 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea is CCC(CO)(CO)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SNEZXQZTNBWDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O3/c1-2-7(4-14,5-15)13-6(16)12-3-8(9,10)11/h14-15H,2-5H2,1H3,(H2,12,13,16).
What are the key properties of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 244.21 g/mol, XLogP of -0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103749306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).