1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid

C7H14F3N3O3 — CID 87451882

IUPAC1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)NCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C5H13N3O.C2HF3O2/c1-2-7-5(9)8-4-3-6;3-2(4,5)1(6)7/h2-4,6H2,1H3,(H2,7,8,9);(H,6,7)
InChIKeyPIHSFHDUYPHEBZ-UHFFFAOYSA-N
MW245.20 g/mol
LogP-0.10
Rot. Bonds3

About 1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid

1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid (PubChem CID 87451882) has the molecular formula C7H14F3N3O3 and a molecular weight of 245.20 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid
PubChem CID87451882
Molecular FormulaC7H14F3N3O3
Molecular Weight245.20 g/mol
Exact Mass245.10
IUPAC Name1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)NCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C5H13N3O.C2HF3O2/c1-2-7-5(9)8-4-3-6;3-2(4,5)1(6)7/h2-4,6H2,1H3,(H2,7,8,9);(H,6,7)
InChIKeyPIHSFHDUYPHEBZ-UHFFFAOYSA-N
XLogP-0.10
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid (CID 87451882) is 1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid is CCNC(=O)NCCN.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is PIHSFHDUYPHEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O.C2HF3O2/c1-2-7-5(9)8-4-3-6;3-2(4,5)1(6)7/h2-4,6H2,1H3,(H2,7,8,9);(H,6,7).
What are the key properties of 1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 245.20 g/mol, XLogP of -0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-ethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87451882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).