1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

C13H18F6N2O — CID 2712530

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCC(NC(=O)NCCC1=CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6N2O/c1-11(12(14,15)16,13(17,18)19)21-10(22)20-8-7-9-5-3-2-4-6-9/h5H,2-4,6-8H2,1H3,(H2,20,21,22)
InChIKeySRHUBBOHZZPAIW-UHFFFAOYSA-N
MW332.29 g/mol
LogP4.06
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (PubChem CID 2712530) has the molecular formula C13H18F6N2O and a molecular weight of 332.29 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
PubChem CID2712530
Molecular FormulaC13H18F6N2O
Molecular Weight332.29 g/mol
Exact Mass332.13
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCC(NC(=O)NCCC1=CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6N2O/c1-11(12(14,15)16,13(17,18)19)21-10(22)20-8-7-9-5-3-2-4-6-9/h5H,2-4,6-8H2,1H3,(H2,20,21,22)
InChIKeySRHUBBOHZZPAIW-UHFFFAOYSA-N
XLogP4.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (CID 2712530) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is CC(NC(=O)NCCC1=CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The InChIKey is SRHUBBOHZZPAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N2O/c1-11(12(14,15)16,13(17,18)19)21-10(22)20-8-7-9-5-3-2-4-6-9/h5H,2-4,6-8H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea has a molecular weight of 332.29 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is sourced from PubChem (CID 2712530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).