2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene

C46H73F5N6 — CID 167673008

IUPAC2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene
SMILESCC.CC.CC.CC.CC.Cc1ccc(C(C)(F)F)nc1.Cc1ccc(C)nc1.Cc1ccccc1.Cc1cnc(C(C)(F)F)nc1.Cc1cnc(C(C)F)nc1
InChIInChI=1S/C8H9F2N.C7H8F2N2.C7H9FN2.C7H9N.C7H8.5C2H6/c1-6-3-4-7(11-5-6)8(2,9)10;1-5-3-10-6(11-4-5)7(2,8)9;1-5-3-9-7(6(2)8)10-4-5;1-6-3-4-7(2)8-5-6;1-7-5-3-2-4-6-7;5*1-2/h3-5H,1-2H3;3-4H,1-2H3;3-4,6H,1-2H3;3-5H,1-2H3;2-6H,1H3;5*1-2H3
InChIKeyUKCYFJJEVIBXLD-UHFFFAOYSA-N
MW805.12 g/mol
LogP15.04
Rot. Bonds3

About 2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene

2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene (PubChem CID 167673008) has the molecular formula C46H73F5N6 and a molecular weight of 805.12 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene
PubChem CID167673008
Molecular FormulaC46H73F5N6
Molecular Weight805.12 g/mol
Exact Mass804.58
IUPAC Name2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene
SMILESCC.CC.CC.CC.CC.Cc1ccc(C(C)(F)F)nc1.Cc1ccc(C)nc1.Cc1ccccc1.Cc1cnc(C(C)(F)F)nc1.Cc1cnc(C(C)F)nc1
InChIInChI=1S/C8H9F2N.C7H8F2N2.C7H9FN2.C7H9N.C7H8.5C2H6/c1-6-3-4-7(11-5-6)8(2,9)10;1-5-3-10-6(11-4-5)7(2,8)9;1-5-3-9-7(6(2)8)10-4-5;1-6-3-4-7(2)8-5-6;1-7-5-3-2-4-6-7;5*1-2/h3-5H,1-2H3;3-4H,1-2H3;3-4,6H,1-2H3;3-5H,1-2H3;2-6H,1H3;5*1-2H3
InChIKeyUKCYFJJEVIBXLD-UHFFFAOYSA-N
XLogP15.04
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.12
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-difluoroethyl)-5-methylpyrimidine;ethane
CID 145136469
2,5,9-trimethylazecine
CID 144887910
ethane;5-methyl-2-(trifluoromethyl)pyridine
CID 143930819
2-methylpyridine;5-methyl-2-(trifluoromethyl)pyridine
CID 143854771
CID 161195002
CID 161195002
5-(1,1-difluoroethyl)-2-methylpyridine;ethane
CID 145136619
2-(difluoromethyl)-5-methylpyrimidine;ethane
CID 170582864
ethane;2,7,9-trimethylazecine
CID 145048152
2-(1-fluoroethyl)-5-methylpyridine
CID 126491448
2,2-dimethylpropane;5-methyl-2-phenylpyridine
CID 143955006
2,5-dimethylpyridine;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene
CID 159876086
6-(1,1-difluoroethyl)pyridin-3-amine
CID 84716660

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene?
The IUPAC name of 2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene (CID 167673008) is 2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene.
What is the SMILES notation for 2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene?
The canonical SMILES for 2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene is CC.CC.CC.CC.CC.Cc1ccc(C(C)(F)F)nc1.Cc1ccc(C)nc1.Cc1ccccc1.Cc1cnc(C(C)(F)F)nc1.Cc1cnc(C(C)F)nc1.
What is the InChIKey of 2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene?
The InChIKey is UKCYFJJEVIBXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N.C7H8F2N2.C7H9FN2.C7H9N.C7H8.5C2H6/c1-6-3-4-7(11-5-6)8(2,9)10;1-5-3-10-6(11-4-5)7(2,8)9;1-5-3-9-7(6(2)8)10-4-5;1-6-3-4-7(2)8-5-6;1-7-5-3-2-4-6-7;5*1-2/h3-5H,1-2H3;3-4H,1-2H3;3-4,6H,1-2H3;3-5H,1-2H3;2-6H,1H3;5*1-2H3.
What are the key properties of 2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene?
2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene has a molecular weight of 805.12 g/mol, XLogP of 15.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-5-methylpyridine;2-(1,1-difluoroethyl)-5-methylpyrimidine;2,5-dimethylpyridine;ethane;2-(1-fluoroethyl)-5-methylpyrimidine;toluene is sourced from PubChem (CID 167673008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).