1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea

C8H16F3N3O2 — CID 106308084

IUPAC1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNCCOCCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H16F3N3O2/c9-8(10,11)6-14-7(15)13-3-1-4-16-5-2-12/h1-6,12H2,(H2,13,14,15)
InChIKeyOKFNCQJPKLUGAA-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.21
Rot. Bonds7

About 1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 106308084) has the molecular formula C8H16F3N3O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID106308084
Molecular FormulaC8H16F3N3O2
Molecular Weight243.23 g/mol
Exact Mass243.12
IUPAC Name1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNCCOCCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H16F3N3O2/c9-8(10,11)6-14-7(15)13-3-1-4-16-5-2-12/h1-6,12H2,(H2,13,14,15)
InChIKeyOKFNCQJPKLUGAA-UHFFFAOYSA-N
XLogP0.21
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.21
H-Bond Donors ≤ 53
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-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea (CID 106308084) is 1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea is NCCOCCCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is OKFNCQJPKLUGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O2/c9-8(10,11)6-14-7(15)13-3-1-4-16-5-2-12/h1-6,12H2,(H2,13,14,15).
What are the key properties of 1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 243.23 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 106308084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).