1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O2 — CID 116657251

IUPAC1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCCOCCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-2-5-16-6-3-4-13-8(15)14-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15)
InChIKeyGHTNNMKXNSXSJM-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.66
Rot. Bonds7

About 1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 116657251) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID116657251
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCCOCCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-2-5-16-6-3-4-13-8(15)14-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15)
InChIKeyGHTNNMKXNSXSJM-UHFFFAOYSA-N
XLogP1.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113223589
3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 113481168
3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82944077
1-[3-[3-(butylamino)propoxy]propyl]-3-ethylurea
CID 22381487
2-[[2-(3-propoxypropylcarbamoylamino)acetyl]amino]acetic acid
CID 82943515
1-ethyl-3-[3-[3-(methylamino)propoxy]propyl]urea
CID 22381303
2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethoxy]acetamide
CID 103816384
2-hydroxy-3-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943732
1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea
CID 115758261
1-(3-ethoxypropyl)-3-ethylurea
CID 108890430
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
1-(3-butoxypropyl)-3-(3-oxobutyl)urea
CID 108894998

Frequently Asked Questions

What is the IUPAC name of 1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea (CID 116657251) is 1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea is CCCOCCCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is GHTNNMKXNSXSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-2-5-16-6-3-4-13-8(15)14-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15).
What are the key properties of 1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 116657251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).