3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea

C14H24F6N2O — CID 2836449

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea
SMILESCCCCCN(CCCCC)C(=O)NC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H24F6N2O/c1-3-5-7-9-22(10-8-6-4-2)12(23)21-11(13(15,16)17)14(18,19)20/h11H,3-10H2,1-2H3,(H,21,23)
InChIKeyPPIWAXZJECLDBB-UHFFFAOYSA-N
MW350.35 g/mol
LogP4.87
Rot. Bonds9

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea

3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea (PubChem CID 2836449) has the molecular formula C14H24F6N2O and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea
PubChem CID2836449
Molecular FormulaC14H24F6N2O
Molecular Weight350.35 g/mol
Exact Mass350.18
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea
SMILESCCCCCN(CCCCC)C(=O)NC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H24F6N2O/c1-3-5-7-9-22(10-8-6-4-2)12(23)21-11(13(15,16)17)14(18,19)20/h11H,3-10H2,1-2H3,(H,21,23)
InChIKeyPPIWAXZJECLDBB-UHFFFAOYSA-N
XLogP4.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea (CID 2836449) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea is CCCCCN(CCCCC)C(=O)NC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea?
The InChIKey is PPIWAXZJECLDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F6N2O/c1-3-5-7-9-22(10-8-6-4-2)12(23)21-11(13(15,16)17)14(18,19)20/h11H,3-10H2,1-2H3,(H,21,23).
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea?
3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,1-dipentylurea has a molecular weight of 350.35 g/mol, XLogP of 4.87, 9 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-hexafluoropropan-2-yl)-1,1-dipentylurea is sourced from PubChem (CID 2836449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).