1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea

C11H19F3N2O — CID 104859004

IUPAC1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea
SMILESCC(CC(F)(F)F)NC(=O)NC1CCCCC1
InChIInChI=1S/C11H19F3N2O/c1-8(7-11(12,13)14)15-10(17)16-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H2,15,16,17)
InChIKeyHSDXJHWQCCPLFV-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.96
Rot. Bonds3

About 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea

1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea (PubChem CID 104859004) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea
PubChem CID104859004
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea
SMILESCC(CC(F)(F)F)NC(=O)NC1CCCCC1
InChIInChI=1S/C11H19F3N2O/c1-8(7-11(12,13)14)15-10(17)16-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H2,15,16,17)
InChIKeyHSDXJHWQCCPLFV-UHFFFAOYSA-N
XLogP2.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea?
The IUPAC name of 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea (CID 104859004) is 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea?
The canonical SMILES for 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea is CC(CC(F)(F)F)NC(=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea?
The InChIKey is HSDXJHWQCCPLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-8(7-11(12,13)14)15-10(17)16-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H2,15,16,17).
What are the key properties of 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea?
1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea has a molecular weight of 252.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)urea is sourced from PubChem (CID 104859004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).