1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C9H17F3N2O3 — CID 86992730

IUPAC1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCOCCCNC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H17F3N2O3/c1-16-5-2-3-13-8(15)14-4-6-17-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15)
InChIKeyKCLCTGDSYTUWEX-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.90
Rot. Bonds8

About 1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 86992730) has the molecular formula C9H17F3N2O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID86992730
Molecular FormulaC9H17F3N2O3
Molecular Weight258.24 g/mol
Exact Mass258.12
IUPAC Name1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCOCCCNC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H17F3N2O3/c1-16-5-2-3-13-8(15)14-4-6-17-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15)
InChIKeyKCLCTGDSYTUWEX-UHFFFAOYSA-N
XLogP0.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.90
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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Related Compounds

1-[2-Fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea
CID 166118481
[2-Fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]propyl]urea
CID 169214945
2-(2,2,2-Trifluoroethoxy)ethylurea
CID 60728557
Ethyl 2-(3,3,3-trifluoropropylcarbamoylamino)acetate
CID 60969883
1-(2,2-Difluoroethyl)-1,3-bis(2-methoxyethyl)urea
CID 71879243
1-(2,2-Difluoroethyl)-3-(2-methoxyethyl)urea
CID 75423374
1,1-Dimethyl-3-[2-[3-(2,2,2-trifluoroethoxy)propylamino]ethyl]urea
CID 83121087
1,1-Dimethyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]urea
CID 83121354
1,1-Bis(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)urea
CID 86811922
1-(1-Methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 86992988
1-(2-Ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87003576
1-(2-Ethoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 87003640

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 86992730) is 1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is COCCCNC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is KCLCTGDSYTUWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O3/c1-16-5-2-3-13-8(15)14-4-6-17-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15).
What are the key properties of 1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 258.24 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 86992730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).