1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C11H14ClF3N2O2S — CID 78889622

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCCc1ccc(Cl)s1
InChIInChI=1S/C11H14ClF3N2O2S/c12-9-2-1-8(20-9)3-4-16-10(18)17-5-6-19-7-11(13,14)15/h1-2H,3-7H2,(H2,16,17,18)
InChIKeyBCQUTCSFKOXCEF-UHFFFAOYSA-N
MW330.76 g/mol
LogP2.82
Rot. Bonds7

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 78889622) has the molecular formula C11H14ClF3N2O2S and a molecular weight of 330.76 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID78889622
Molecular FormulaC11H14ClF3N2O2S
Molecular Weight330.76 g/mol
Exact Mass330.04
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCCc1ccc(Cl)s1
InChIInChI=1S/C11H14ClF3N2O2S/c12-9-2-1-8(20-9)3-4-16-10(18)17-5-6-19-7-11(13,14)15/h1-2H,3-7H2,(H2,16,17,18)
InChIKeyBCQUTCSFKOXCEF-UHFFFAOYSA-N
XLogP2.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.76
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 78889622) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is O=C(NCCOCC(F)(F)F)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is BCQUTCSFKOXCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2O2S/c12-9-2-1-8(20-9)3-4-16-10(18)17-5-6-19-7-11(13,14)15/h1-2H,3-7H2,(H2,16,17,18).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 330.76 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 78889622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).