2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide

C13H17F3N2O2 — CID 171061019

IUPAC2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide
SMILESO=Cc1cccn1CCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)12(20)17-7-3-1-2-4-8-18-9-5-6-11(18)10-19/h5-6,9-10H,1-4,7-8H2,(H,17,20)
InChIKeyCNNXKJWWOUUHKF-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.54
Rot. Bonds8

About 2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide

2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide (PubChem CID 171061019) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide
PubChem CID171061019
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide
SMILESO=Cc1cccn1CCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)12(20)17-7-3-1-2-4-8-18-9-5-6-11(18)10-19/h5-6,9-10H,1-4,7-8H2,(H,17,20)
InChIKeyCNNXKJWWOUUHKF-UHFFFAOYSA-N
XLogP2.54
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide (CID 171061019) is 2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide is O=Cc1cccn1CCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide?
The InChIKey is CNNXKJWWOUUHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)12(20)17-7-3-1-2-4-8-18-9-5-6-11(18)10-19/h5-6,9-10H,1-4,7-8H2,(H,17,20).
What are the key properties of 2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide?
2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide has a molecular weight of 290.28 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[6-(2-formylpyrrol-1-yl)hexyl]acetamide is sourced from PubChem (CID 171061019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).