1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone

C9H8F3NO2 — CID 53423580

IUPAC1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCOc1ncc(C(F)(F)F)cc1C(C)=O
InChIInChI=1S/C9H8F3NO2/c1-5(14)7-3-6(9(10,11)12)4-13-8(7)15-2/h3-4H,1-2H3
InChIKeyLHFULBDACFZZOW-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.31
Rot. Bonds2

About 1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone

1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 53423580) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID53423580
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCOc1ncc(C(F)(F)F)cc1C(C)=O
InChIInChI=1S/C9H8F3NO2/c1-5(14)7-3-6(9(10,11)12)4-13-8(7)15-2/h3-4H,1-2H3
InChIKeyLHFULBDACFZZOW-UHFFFAOYSA-N
XLogP2.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 133058439
3-chloro-2-methoxy-5-(trifluoromethyl)pyridine;molecular hydrogen
CID 161307255
amino 5-tert-butyl-2-methoxypyridine-3-carboxylate
CID 177260803
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal
CID 169459857
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
2-bromo-N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 535995
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-ol
CID 169454116
ethane;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850074
2-(3,5-dimethoxyphenyl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 172909587
1-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 117478322

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone (CID 53423580) is 1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone is COc1ncc(C(F)(F)F)cc1C(C)=O.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is LHFULBDACFZZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-5(14)7-3-6(9(10,11)12)4-13-8(7)15-2/h3-4H,1-2H3.
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone?
1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 219.16 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 53423580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).