1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea

C16H24F3N5O2 — CID 167047282

IUPAC1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea
SMILES[H]/N=C(\COCC/C=C\C(CCC(F)(F)F)NC(=O)NCC)c1ncc[nH]1
InChIInChI=1S/C16H24F3N5O2/c1-2-21-15(25)24-12(6-7-16(17,18)19)5-3-4-10-26-11-13(20)14-22-8-9-23-14/h3,5,8-9,12,20H,2,4,6-7,10-11H2,1H3,(H,22,23)(H2,21,24,25)/b5-3-,20-13+
InChIKeyRFFSBEIWWRFJAT-RHQODEKDSA-N
MW375.40 g/mol
LogP2.77
Rot. Bonds11

About 1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea

1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea (PubChem CID 167047282) has the molecular formula C16H24F3N5O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea
PubChem CID167047282
Molecular FormulaC16H24F3N5O2
Molecular Weight375.40 g/mol
Exact Mass375.19
IUPAC Name1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea
SMILES[H]/N=C(\COCC/C=C\C(CCC(F)(F)F)NC(=O)NCC)c1ncc[nH]1
InChIInChI=1S/C16H24F3N5O2/c1-2-21-15(25)24-12(6-7-16(17,18)19)5-3-4-10-26-11-13(20)14-22-8-9-23-14/h3,5,8-9,12,20H,2,4,6-7,10-11H2,1H3,(H,22,23)(H2,21,24,25)/b5-3-,20-13+
InChIKeyRFFSBEIWWRFJAT-RHQODEKDSA-N
XLogP2.77
TPSA102.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea?
The IUPAC name of 1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea (CID 167047282) is 1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea?
The canonical SMILES for 1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea is [H]/N=C(\COCC/C=C\C(CCC(F)(F)F)NC(=O)NCC)c1ncc[nH]1.
What is the InChIKey of 1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea?
The InChIKey is RFFSBEIWWRFJAT-RHQODEKDSA-N. The full InChI is InChI=1S/C16H24F3N5O2/c1-2-21-15(25)24-12(6-7-16(17,18)19)5-3-4-10-26-11-13(20)14-22-8-9-23-14/h3,5,8-9,12,20H,2,4,6-7,10-11H2,1H3,(H,22,23)(H2,21,24,25)/b5-3-,20-13+.
What are the key properties of 1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea?
1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea has a molecular weight of 375.40 g/mol, XLogP of 2.77, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea is sourced from PubChem (CID 167047282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).