2,2,2-trifluoro-1-pyridin-4-ylethanone

C7H4F3NO — CID 22115334

IUPAC2,2,2-trifluoro-1-pyridin-4-ylethanone
SMILESO=C(c1ccncc1)C(F)(F)F
InChIInChI=1S/C7H4F3NO/c8-7(9,10)6(12)5-1-3-11-4-2-5/h1-4H
InChIKeyYUBMJOFVCVUVPX-UHFFFAOYSA-N
MW175.11 g/mol
LogP1.83
Rot. Bonds1

About 2,2,2-trifluoro-1-pyridin-4-ylethanone

2,2,2-trifluoro-1-pyridin-4-ylethanone (PubChem CID 22115334) has the molecular formula C7H4F3NO and a molecular weight of 175.11 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-pyridin-4-ylethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-pyridin-4-ylethanone
PubChem CID22115334
Molecular FormulaC7H4F3NO
Molecular Weight175.11 g/mol
Exact Mass175.02
IUPAC Name2,2,2-trifluoro-1-pyridin-4-ylethanone
SMILESO=C(c1ccncc1)C(F)(F)F
InChIInChI=1S/C7H4F3NO/c8-7(9,10)6(12)5-1-3-11-4-2-5/h1-4H
InChIKeyYUBMJOFVCVUVPX-UHFFFAOYSA-N
XLogP1.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.11
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-pyridin-4-ylethanone?
The IUPAC name of 2,2,2-trifluoro-1-pyridin-4-ylethanone (CID 22115334) is 2,2,2-trifluoro-1-pyridin-4-ylethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-pyridin-4-ylethanone?
The canonical SMILES for 2,2,2-trifluoro-1-pyridin-4-ylethanone is O=C(c1ccncc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-pyridin-4-ylethanone?
The InChIKey is YUBMJOFVCVUVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO/c8-7(9,10)6(12)5-1-3-11-4-2-5/h1-4H.
What are the key properties of 2,2,2-trifluoro-1-pyridin-4-ylethanone?
2,2,2-trifluoro-1-pyridin-4-ylethanone has a molecular weight of 175.11 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-pyridin-4-ylethanone is sourced from PubChem (CID 22115334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).