1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea

C8H15F3N2O2 — CID 103761129

IUPAC1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCC(C)(C)NC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-7(2,3)13-6(15)12-4-5(14)8(9,10)11/h5,14H,4H2,1-3H3,(H2,12,13,15)
InChIKeyWVMRJYNEPVACSI-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.01
Rot. Bonds2

About 1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea

1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea (PubChem CID 103761129) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
PubChem CID103761129
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCC(C)(C)NC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-7(2,3)13-6(15)12-4-5(14)8(9,10)11/h5,14H,4H2,1-3H3,(H2,12,13,15)
InChIKeyWVMRJYNEPVACSI-UHFFFAOYSA-N
XLogP1.01
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The IUPAC name of 1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea (CID 103761129) is 1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The canonical SMILES for 1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea is CC(C)(C)NC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The InChIKey is WVMRJYNEPVACSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-7(2,3)13-6(15)12-4-5(14)8(9,10)11/h5,14H,4H2,1-3H3,(H2,12,13,15).
What are the key properties of 1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea?
1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea has a molecular weight of 228.21 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 103761129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).