1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea

C11H19F3N2O — CID 116656393

IUPAC1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC1CCC(NC(=O)NCC(F)(F)F)C1C
InChIInChI=1S/C11H19F3N2O/c1-3-8-4-5-9(7(8)2)16-10(17)15-6-11(12,13)14/h7-9H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyLAHMQCWEBMSOFE-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.67
Rot. Bonds3

About 1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 116656393) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID116656393
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC1CCC(NC(=O)NCC(F)(F)F)C1C
InChIInChI=1S/C11H19F3N2O/c1-3-8-4-5-9(7(8)2)16-10(17)15-6-11(12,13)14/h7-9H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyLAHMQCWEBMSOFE-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea (CID 116656393) is 1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea is CCC1CCC(NC(=O)NCC(F)(F)F)C1C.
What is the InChIKey of 1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LAHMQCWEBMSOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-3-8-4-5-9(7(8)2)16-10(17)15-6-11(12,13)14/h7-9H,3-6H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 252.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-methylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 116656393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).