1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one

C9H9F3N2O2 — CID 115002899

IUPAC1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1ncccn1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)6-16-5-2-7(15)8-13-3-1-4-14-8/h1,3-4H,2,5-6H2
InChIKeySDSQYACPMQHHBM-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.63
Rot. Bonds5

About 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one

1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 115002899) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID115002899
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1ncccn1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)6-16-5-2-7(15)8-13-3-1-4-14-8/h1,3-4H,2,5-6H2
InChIKeySDSQYACPMQHHBM-UHFFFAOYSA-N
XLogP1.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146771
1-(4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 43793495
1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146766
N-(3-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103725412
1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103213042
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096503
1-(2-cyclobutylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146834
1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206733
1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206517
1-(2,3-dihydrofuran-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146941
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]pyridine-2-carboxylic acid
CID 63650013
6-[3-(2,2,2-trifluoroethoxy)propanoylamino]pyridine-3-carboxylic acid
CID 61317563

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 115002899) is 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)c1ncccn1.
What is the InChIKey of 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is SDSQYACPMQHHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)6-16-5-2-7(15)8-13-3-1-4-14-8/h1,3-4H,2,5-6H2.
What are the key properties of 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 234.18 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 115002899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).