3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea

C11H15F9N2O — CID 71672282

IUPAC3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C11H15F9N2O/c1-5(2)22(6(3)4)7(23)21-8(9(12,13)14,10(15,16)17)11(18,19)20/h5-6H,1-4H3,(H,21,23)
InChIKeyLPXYEHUQSNCTSF-UHFFFAOYSA-N
MW362.24 g/mol
LogP4.24
Rot. Bonds3

About 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea

3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea (PubChem CID 71672282) has the molecular formula C11H15F9N2O and a molecular weight of 362.24 g/mol. Its IUPAC name is 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea
PubChem CID71672282
Molecular FormulaC11H15F9N2O
Molecular Weight362.24 g/mol
Exact Mass362.10
IUPAC Name3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C11H15F9N2O/c1-5(2)22(6(3)4)7(23)21-8(9(12,13)14,10(15,16)17)11(18,19)20/h5-6H,1-4H3,(H,21,23)
InChIKeyLPXYEHUQSNCTSF-UHFFFAOYSA-N
XLogP4.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea (CID 71672282) is 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C)C.
What is the InChIKey of 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea?
The InChIKey is LPXYEHUQSNCTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F9N2O/c1-5(2)22(6(3)4)7(23)21-8(9(12,13)14,10(15,16)17)11(18,19)20/h5-6H,1-4H3,(H,21,23).
What are the key properties of 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea?
3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea has a molecular weight of 362.24 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 71672282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).