1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone

C12H7F4N3O — CID 101092245

IUPAC1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone
SMILESCC(=O)c1c(F)c(F)c(F)c(F)c1Nc1ncccn1
InChIInChI=1S/C12H7F4N3O/c1-5(20)6-7(13)8(14)9(15)10(16)11(6)19-12-17-3-2-4-18-12/h2-4H,1H3,(H,17,18,19)
InChIKeyGRUMNSMNRALCQK-UHFFFAOYSA-N
MW285.20 g/mol
LogP2.98
Rot. Bonds3

About 1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone

1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone (PubChem CID 101092245) has the molecular formula C12H7F4N3O and a molecular weight of 285.20 g/mol. Its IUPAC name is 1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone
PubChem CID101092245
Molecular FormulaC12H7F4N3O
Molecular Weight285.20 g/mol
Exact Mass285.05
IUPAC Name1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone
SMILESCC(=O)c1c(F)c(F)c(F)c(F)c1Nc1ncccn1
InChIInChI=1S/C12H7F4N3O/c1-5(20)6-7(13)8(14)9(15)10(16)11(6)19-12-17-3-2-4-18-12/h2-4H,1H3,(H,17,18,19)
InChIKeyGRUMNSMNRALCQK-UHFFFAOYSA-N
XLogP2.98
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone?
The IUPAC name of 1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone (CID 101092245) is 1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone.
What is the SMILES notation for 1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone?
The canonical SMILES for 1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone is CC(=O)c1c(F)c(F)c(F)c(F)c1Nc1ncccn1.
What is the InChIKey of 1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone?
The InChIKey is GRUMNSMNRALCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3O/c1-5(20)6-7(13)8(14)9(15)10(16)11(6)19-12-17-3-2-4-18-12/h2-4H,1H3,(H,17,18,19).
What are the key properties of 1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone?
1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone has a molecular weight of 285.20 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3,4,5-tetrafluoro-6-(pyrimidin-2-ylamino)phenyl]ethanone is sourced from PubChem (CID 101092245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).