4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine

C12H20F3N3O — CID 62566024

IUPAC4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine
SMILESCCOCCCCNCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H20F3N3O/c1-2-19-10-4-3-6-16-7-9-18-8-5-11(17-18)12(13,14)15/h5,8,16H,2-4,6-7,9-10H2,1H3
InChIKeyANAYBUNLPFSYEX-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.31
Rot. Bonds9

About 4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine

4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine (PubChem CID 62566024) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine
PubChem CID62566024
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine
SMILESCCOCCCCNCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H20F3N3O/c1-2-19-10-4-3-6-16-7-9-18-8-5-11(17-18)12(13,14)15/h5,8,16H,2-4,6-7,9-10H2,1H3
InChIKeyANAYBUNLPFSYEX-UHFFFAOYSA-N
XLogP2.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine?
The IUPAC name of 4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine (CID 62566024) is 4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine.
What is the SMILES notation for 4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine?
The canonical SMILES for 4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine is CCOCCCCNCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine?
The InChIKey is ANAYBUNLPFSYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-2-19-10-4-3-6-16-7-9-18-8-5-11(17-18)12(13,14)15/h5,8,16H,2-4,6-7,9-10H2,1H3.
What are the key properties of 4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine?
4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine has a molecular weight of 279.31 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butan-1-amine is sourced from PubChem (CID 62566024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).