ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate

C9H14F3NO3 — CID 172523389

IUPACethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCOC(=O)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-2-16-7(14)5-3-4-6-13-8(15)9(10,11)12/h2-6H2,1H3,(H,13,15)
InChIKeyNNKVRHVTMSZQCI-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.40
Rot. Bonds6

About ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate

ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 172523389) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID172523389
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Nameethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCOC(=O)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-2-16-7(14)5-3-4-6-13-8(15)9(10,11)12/h2-6H2,1H3,(H,13,15)
InChIKeyNNKVRHVTMSZQCI-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
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 ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 172523389) is ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCOC(=O)CCCCNC(=O)C(F)(F)F.
What is the InChIKey of ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is NNKVRHVTMSZQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-2-16-7(14)5-3-4-6-13-8(15)9(10,11)12/h2-6H2,1H3,(H,13,15).
What are the key properties of ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate?
ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 241.21 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 172523389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).