1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone

C13H8ClF3N2O — CID 172779255

IUPAC1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone
SMILESO=C(Cc1ccncn1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C13H8ClF3N2O/c14-12-9(2-1-3-10(12)13(15,16)17)11(20)6-8-4-5-18-7-19-8/h1-5,7H,6H2
InChIKeyOALHVCATXZPWOP-UHFFFAOYSA-N
MW300.67 g/mol
LogP3.57
Rot. Bonds3

About 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone

1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone (PubChem CID 172779255) has the molecular formula C13H8ClF3N2O and a molecular weight of 300.67 g/mol. Its IUPAC name is 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone
PubChem CID172779255
Molecular FormulaC13H8ClF3N2O
Molecular Weight300.67 g/mol
Exact Mass300.03
IUPAC Name1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone
SMILESO=C(Cc1ccncn1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C13H8ClF3N2O/c14-12-9(2-1-3-10(12)13(15,16)17)11(20)6-8-4-5-18-7-19-8/h1-5,7H,6H2
InChIKeyOALHVCATXZPWOP-UHFFFAOYSA-N
XLogP3.57
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.67
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone?
The IUPAC name of 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone (CID 172779255) is 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone.
What is the SMILES notation for 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone?
The canonical SMILES for 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone is O=C(Cc1ccncn1)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone?
The InChIKey is OALHVCATXZPWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O/c14-12-9(2-1-3-10(12)13(15,16)17)11(20)6-8-4-5-18-7-19-8/h1-5,7H,6H2.
What are the key properties of 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone?
1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone has a molecular weight of 300.67 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone is sourced from PubChem (CID 172779255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).