1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one

C16H13F4NO2 — CID 69042261

IUPAC1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCOc1ccc(C(C(C)=O)c2ccc(C(F)(F)F)nc2)c(F)c1
InChIInChI=1S/C16H13F4NO2/c1-9(22)15(12-5-4-11(23-2)7-13(12)17)10-3-6-14(21-8-10)16(18,19)20/h3-8,15H,1-2H3
InChIKeyGAJUMDLJCYSGML-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.97
Rot. Bonds4

About 1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one

1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 69042261) has the molecular formula C16H13F4NO2 and a molecular weight of 327.28 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one
PubChem CID69042261
Molecular FormulaC16H13F4NO2
Molecular Weight327.28 g/mol
Exact Mass327.09
IUPAC Name1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCOc1ccc(C(C(C)=O)c2ccc(C(F)(F)F)nc2)c(F)c1
InChIInChI=1S/C16H13F4NO2/c1-9(22)15(12-5-4-11(23-2)7-13(12)17)10-3-6-14(21-8-10)16(18,19)20/h3-8,15H,1-2H3
InChIKeyGAJUMDLJCYSGML-UHFFFAOYSA-N
XLogP3.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 69042757
1-(2,3-dihydro-1-benzofuran-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 69046080
(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 43561305
bis(2-fluoro-4-methoxyphenyl)methanol
CID 102884350
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
CID 68813957
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 171246292
2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methoxyphenyl)propan-1-ol
CID 61081494
[(2-fluoro-4-methoxyphenyl)-(6-methyl-3-pyridinyl)methyl]hydrazine
CID 105256923
2,2,2-trifluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 43561288
1-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]propan-2-one
CID 69041331
(S)-(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239584
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 69042261) is 1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one is COc1ccc(C(C(C)=O)c2ccc(C(F)(F)F)nc2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The InChIKey is GAJUMDLJCYSGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO2/c1-9(22)15(12-5-4-11(23-2)7-13(12)17)10-3-6-14(21-8-10)16(18,19)20/h3-8,15H,1-2H3.
What are the key properties of 1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one?
1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one has a molecular weight of 327.28 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methoxyphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 69042261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).