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

C8H16F2N2O2 — CID 104859023

IUPAC1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
SMILESCC(C)(C)NC(=O)NCC(F)(F)CO
InChIInChI=1S/C8H16F2N2O2/c1-7(2,3)12-6(14)11-4-8(9,10)5-13/h13H,4-5H2,1-3H3,(H2,11,12,14)
InChIKeyRORIOXDIZCRLJO-UHFFFAOYSA-N
MW210.22 g/mol
LogP0.71
Rot. Bonds3

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

1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea (PubChem CID 104859023) has the molecular formula C8H16F2N2O2 and a molecular weight of 210.22 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
PubChem CID104859023
Molecular FormulaC8H16F2N2O2
Molecular Weight210.22 g/mol
Exact Mass210.12
IUPAC Name1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
SMILESCC(C)(C)NC(=O)NCC(F)(F)CO
InChIInChI=1S/C8H16F2N2O2/c1-7(2,3)12-6(14)11-4-8(9,10)5-13/h13H,4-5H2,1-3H3,(H2,11,12,14)
InChIKeyRORIOXDIZCRLJO-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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Related Compounds

1-(3-Hydroxypropyl)-3-(trifluoromethyl)urea
CID 108865955
1-Tert-butyl-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)urea
CID 177087461
1-Tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
CID 15438822
1-[(2S)-1-hydroxybutan-2-yl]-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea
CID 100745843
1-(1-Hydroxy-4-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 103710065
1-[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 103749306
1-Tert-butyl-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 103761129
3-Tert-butyl-1-(2-hydroxyethyl)-1-(2,2,2-trifluoroethyl)urea
CID 103761130
1-Tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea
CID 103761155
1-(1-Hydroxy-3-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 103768176
3-(2,2-Difluoro-3-hydroxypropyl)-1,1-dimethylurea
CID 104858636
1-Cyclopropyl-3-(2,2-difluoro-3-hydroxypropyl)urea
CID 104858637

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea?
The IUPAC name of 1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea (CID 104859023) is 1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea?
The canonical SMILES for 1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea is CC(C)(C)NC(=O)NCC(F)(F)CO.
What is the InChIKey of 1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea?
The InChIKey is RORIOXDIZCRLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O2/c1-7(2,3)12-6(14)11-4-8(9,10)5-13/h13H,4-5H2,1-3H3,(H2,11,12,14).
What are the key properties of 1-tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea?
1-tert-butyl-3-(2,2-difluoro-3-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-(2,2-difluoro-3-hydroxypropyl)urea is sourced from PubChem (CID 104859023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).