1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea

C10H17F3N2O2 — CID 99621932

IUPAC1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea
SMILESCCONC(=O)N[C@@H](C1CCCC1)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-2-17-15-9(16)14-8(10(11,12)13)7-5-3-4-6-7/h7-8H,2-6H2,1H3,(H2,14,15,16)/t8-/m0/s1
InChIKeyGLAFSZSEEJHMST-QMMMGPOBSA-N
MW254.25 g/mol
LogP2.36
Rot. Bonds4

About 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea

1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea (PubChem CID 99621932) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea
PubChem CID99621932
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea
SMILESCCONC(=O)N[C@@H](C1CCCC1)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-2-17-15-9(16)14-8(10(11,12)13)7-5-3-4-6-7/h7-8H,2-6H2,1H3,(H2,14,15,16)/t8-/m0/s1
InChIKeyGLAFSZSEEJHMST-QMMMGPOBSA-N
XLogP2.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea?
The IUPAC name of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea (CID 99621932) is 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea.
What is the SMILES notation for 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea?
The canonical SMILES for 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea is CCONC(=O)N[C@@H](C1CCCC1)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea?
The InChIKey is GLAFSZSEEJHMST-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-2-17-15-9(16)14-8(10(11,12)13)7-5-3-4-6-7/h7-8H,2-6H2,1H3,(H2,14,15,16)/t8-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea?
1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea has a molecular weight of 254.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-ethoxyurea is sourced from PubChem (CID 99621932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).