1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

C9H14F6N2O — CID 71672236

IUPAC1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCC(C)(C)NC(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6N2O/c1-6(2,3)16-5(18)17-7(4,8(10,11)12)9(13,14)15/h1-4H3,(H2,16,17,18)
InChIKeyLNPRKVOBAUEQQP-UHFFFAOYSA-N
MW280.21 g/mol
LogP2.97
Rot. Bonds1

About 1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (PubChem CID 71672236) has the molecular formula C9H14F6N2O and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
PubChem CID71672236
Molecular FormulaC9H14F6N2O
Molecular Weight280.21 g/mol
Exact Mass280.10
IUPAC Name1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCC(C)(C)NC(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6N2O/c1-6(2,3)16-5(18)17-7(4,8(10,11)12)9(13,14)15/h1-4H3,(H2,16,17,18)
InChIKeyLNPRKVOBAUEQQP-UHFFFAOYSA-N
XLogP2.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (CID 71672236) is 1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is CC(C)(C)NC(=O)NC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The InChIKey is LNPRKVOBAUEQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6N2O/c1-6(2,3)16-5(18)17-7(4,8(10,11)12)9(13,14)15/h1-4H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea has a molecular weight of 280.21 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is sourced from PubChem (CID 71672236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).