1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one

C12H14F3NO — CID 107502589

IUPAC1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one
SMILESCc1cc(C(=O)CCCC(F)(F)F)cc(C)n1
InChIInChI=1S/C12H14F3NO/c1-8-6-10(7-9(2)16-8)11(17)4-3-5-12(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyQEDPDBYEYPZNQB-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.61
Rot. Bonds4

About 1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one

1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one (PubChem CID 107502589) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one
PubChem CID107502589
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one
SMILESCc1cc(C(=O)CCCC(F)(F)F)cc(C)n1
InChIInChI=1S/C12H14F3NO/c1-8-6-10(7-9(2)16-8)11(17)4-3-5-12(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyQEDPDBYEYPZNQB-UHFFFAOYSA-N
XLogP3.61
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one
CID 114329558
1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one
CID 107502536
3-(dimethylamino)-1-(2,6-dimethyl-4-pyridinyl)propan-1-one
CID 130407441
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
CID 115792152
1-(5-bromo-3-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 115515990
4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
CID 83057195
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 115792191
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075
1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one
CID 115792223
1-(2,3-dihydro-1H-indol-6-yl)-5,5,5-trifluoropentan-1-one
CID 116612013
(2,6-dimethyl-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 107502611

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one (CID 107502589) is 1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one is Cc1cc(C(=O)CCCC(F)(F)F)cc(C)n1.
What is the InChIKey of 1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one?
The InChIKey is QEDPDBYEYPZNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-8-6-10(7-9(2)16-8)11(17)4-3-5-12(13,14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one?
1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one has a molecular weight of 245.24 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 107502589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).