2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one

C14H12ClFN2O2 — CID 86153931

IUPAC2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one
SMILESCCC(Oc1ccc(F)cc1Cl)C(=O)c1cncnc1
InChIInChI=1S/C14H12ClFN2O2/c1-2-12(14(19)9-6-17-8-18-7-9)20-13-4-3-10(16)5-11(13)15/h3-8,12H,2H2,1H3
InChIKeyIKLVKYZVASLFPJ-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.31
Rot. Bonds5

About 2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one

2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one (PubChem CID 86153931) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one
PubChem CID86153931
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one
SMILESCCC(Oc1ccc(F)cc1Cl)C(=O)c1cncnc1
InChIInChI=1S/C14H12ClFN2O2/c1-2-12(14(19)9-6-17-8-18-7-9)20-13-4-3-10(16)5-11(13)15/h3-8,12H,2H2,1H3
InChIKeyIKLVKYZVASLFPJ-UHFFFAOYSA-N
XLogP3.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-N'-hydroxybutanimidamide
CID 76915922
(2-chloro-4-fluorophenyl) butanoate
CID 151885359
1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one
CID 63567597
2-chloro-2-(2-chloro-4-fluorophenoxy)acetic acid
CID 18317841
2-(2-chloro-4-fluorophenoxy)-3-methoxypropanehydrazide
CID 103229273
2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
CID 46307899
2-(2-chloro-5-methylphenoxy)-1-phenylbutan-1-one
CID 62031979
4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
CID 62900576
(2-chloro-4-fluorophenyl) propaneperoxoate
CID 174423371
2-(2-chloro-4-fluorophenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 60624535
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenoxy)butanamide
CID 93486662
2-(2-chlorophenoxy)butanoyl chloride
CID 13239462

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one (CID 86153931) is 2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one is CCC(Oc1ccc(F)cc1Cl)C(=O)c1cncnc1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one?
The InChIKey is IKLVKYZVASLFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-2-12(14(19)9-6-17-8-18-7-9)20-13-4-3-10(16)5-11(13)15/h3-8,12H,2H2,1H3.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one?
2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one has a molecular weight of 294.71 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one is sourced from PubChem (CID 86153931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).