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

C8H16F2N2O2 — CID 103761155

IUPAC1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea
SMILESCC(C)(C)NC(=O)NCC(O)C(F)F
InChIInChI=1S/C8H16F2N2O2/c1-8(2,3)12-7(14)11-4-5(13)6(9)10/h5-6,13H,4H2,1-3H3,(H2,11,12,14)
InChIKeyXWIMTYLIXIFYAM-UHFFFAOYSA-N
MW210.22 g/mol
LogP0.71
Rot. Bonds3

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

1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea (PubChem CID 103761155) has the molecular formula C8H16F2N2O2 and a molecular weight of 210.22 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea
PubChem CID103761155
Molecular FormulaC8H16F2N2O2
Molecular Weight210.22 g/mol
Exact Mass210.12
IUPAC Name1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea
SMILESCC(C)(C)NC(=O)NCC(O)C(F)F
InChIInChI=1S/C8H16F2N2O2/c1-8(2,3)12-7(14)11-4-5(13)6(9)10/h5-6,13H,4H2,1-3H3,(H2,11,12,14)
InChIKeyXWIMTYLIXIFYAM-UHFFFAOYSA-N
XLogP0.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 50.71
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-difluoro-2-hydroxypropyl)urea?
The IUPAC name of 1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea (CID 103761155) is 1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea?
The canonical SMILES for 1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea is CC(C)(C)NC(=O)NCC(O)C(F)F.
What is the InChIKey of 1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea?
The InChIKey is XWIMTYLIXIFYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O2/c1-8(2,3)12-7(14)11-4-5(13)6(9)10/h5-6,13H,4H2,1-3H3,(H2,11,12,14).
What are the key properties of 1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea?
1-tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea has a molecular weight of 210.22 g/mol, XLogP of 0.71, 3 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-difluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 103761155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).