1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one

C12H14F3NO2 — CID 167658009

IUPAC1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one
SMILESCOc1cc(C(=O)CC(C)C)cnc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-7(2)4-9(17)8-5-10(18-3)11(16-6-8)12(13,14)15/h5-7H,4H2,1-3H3
InChIKeyRNWCRYDLJUZQGA-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.34
Rot. Bonds4

About 1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one

1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one (PubChem CID 167658009) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one
PubChem CID167658009
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one
SMILESCOc1cc(C(=O)CC(C)C)cnc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-7(2)4-9(17)8-5-10(18-3)11(16-6-8)12(13,14)15/h5-7H,4H2,1-3H3
InChIKeyRNWCRYDLJUZQGA-UHFFFAOYSA-N
XLogP3.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
2-[3-(difluoromethyl)-5-methoxy-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 133099443
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 176667024
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
4-(difluoromethyl)-5-methoxy-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118852185
2-methoxy-1-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]ethanone
CID 138505365
1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one
CID 60965545
1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-one
CID 43161544
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutan-1-one
CID 19892499
3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenol
CID 175705095

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one?
The IUPAC name of 1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one (CID 167658009) is 1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one is COc1cc(C(=O)CC(C)C)cnc1C(F)(F)F.
What is the InChIKey of 1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one?
The InChIKey is RNWCRYDLJUZQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-7(2)4-9(17)8-5-10(18-3)11(16-6-8)12(13,14)15/h5-7H,4H2,1-3H3.
What are the key properties of 1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one?
1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one has a molecular weight of 261.24 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one is sourced from PubChem (CID 167658009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).