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

C8H16F3N3O3 — CID 87130105

IUPAC1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)NCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H15N3O.C2HF3O2/c1-2-8-6(10)9-5-3-4-7;3-2(4,5)1(6)7/h2-5,7H2,1H3,(H2,8,9,10);(H,6,7)
InChIKeyDFNPBSZDPZUHPJ-UHFFFAOYSA-N
MW259.23 g/mol
LogP0.29
Rot. Bonds4

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

1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid (PubChem CID 87130105) has the molecular formula C8H16F3N3O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid
PubChem CID87130105
Molecular FormulaC8H16F3N3O3
Molecular Weight259.23 g/mol
Exact Mass259.11
IUPAC Name1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)NCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H15N3O.C2HF3O2/c1-2-8-6(10)9-5-3-4-7;3-2(4,5)1(6)7/h2-5,7H2,1H3,(H2,8,9,10);(H,6,7)
InChIKeyDFNPBSZDPZUHPJ-UHFFFAOYSA-N
XLogP0.29
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 50.29
H-Bond Donors ≤ 54
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-aminoethyl)-3-(3-aminopropyl)urea
CID 154943147
1-ethyl-3-[5-(ethylcarbamoylamino)pentyl]urea
CID 131888361
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
2-aminoethyl N-ethylcarbamate;2,2,2-trifluoroacetic acid
CID 146459167
1-(3-aminopropyl)-3-(2,2-dimethylpropyl)urea
CID 117235686
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid
CID 87451578
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
N-(7-aminoheptyl)-2-iodoacetamide;2,2,2-trifluoroacetic acid
CID 164577522
2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)
CID 19000114
ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 87485820
2-(3-aminopropylamino)-2-ethylbutanoic acid
CID 78987423

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid (CID 87130105) is 1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid is CCNC(=O)NCCCN.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is DFNPBSZDPZUHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O.C2HF3O2/c1-2-8-6(10)9-5-3-4-7;3-2(4,5)1(6)7/h2-5,7H2,1H3,(H2,8,9,10);(H,6,7).
What are the key properties of 1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid?
1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 259.23 g/mol, XLogP of 0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87130105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).