N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide

C8H14F3N3O2 — CID 87130104

IUPACN-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide
SMILESCCNC(=O)NCCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c1-2-12-7(16)14-5-3-4-13-6(15)8(9,10)11/h2-5H2,1H3,(H,13,15)(H2,12,14,16)
InChIKeyCKNZEMADERQBRR-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.37
Rot. Bonds5

About N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide

N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide (PubChem CID 87130104) has the molecular formula C8H14F3N3O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide
PubChem CID87130104
Molecular FormulaC8H14F3N3O2
Molecular Weight241.21 g/mol
Exact Mass241.10
IUPAC NameN-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide
SMILESCCNC(=O)NCCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c1-2-12-7(16)14-5-3-4-13-6(15)8(9,10)11/h2-5H2,1H3,(H,13,15)(H2,12,14,16)
InChIKeyCKNZEMADERQBRR-UHFFFAOYSA-N
XLogP0.37
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide (CID 87130104) is N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide is CCNC(=O)NCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is CKNZEMADERQBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O2/c1-2-12-7(16)14-5-3-4-13-6(15)8(9,10)11/h2-5H2,1H3,(H,13,15)(H2,12,14,16).
What are the key properties of N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide?
N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 241.21 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylcarbamoylamino)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87130104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).