2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone

C8H10F3N3O2 — CID 62579983

IUPAC2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone
SMILESCOCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O2/c1-16-4-2-3-14-5-6(12-13-14)7(15)8(9,10)11/h5H,2-4H2,1H3
InChIKeyMPPBSKWUWLPMAP-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.06
Rot. Bonds5

About 2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone (PubChem CID 62579983) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone
PubChem CID62579983
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone
SMILESCOCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O2/c1-16-4-2-3-14-5-6(12-13-14)7(15)8(9,10)11/h5H,2-4H2,1H3
InChIKeyMPPBSKWUWLPMAP-UHFFFAOYSA-N
XLogP1.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone (CID 62579983) is 2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone is COCCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone?
The InChIKey is MPPBSKWUWLPMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-16-4-2-3-14-5-6(12-13-14)7(15)8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone has a molecular weight of 237.18 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(3-methoxypropyl)triazol-4-yl]ethanone is sourced from PubChem (CID 62579983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).