2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

C27H29F6N3O2 — CID 177328173

IUPAC2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCc1cccc(F)c1C1CCCCC1.O=c1ccc(OCCC(F)F)nn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C14H12F5N3O2.C13H17F/c15-11(16)5-7-24-12-3-4-13(23)22(21-12)8-10-9(14(17,18)19)2-1-6-20-10;1-10-6-5-9-12(14)13(10)11-7-3-2-4-8-11/h1-4,6,11H,5,7-8H2;5-6,9,11H,2-4,7-8H2,1H3
InChIKeyVVUJUAYWSIDZDK-UHFFFAOYSA-N
MW541.54 g/mol
LogP6.92
Rot. Bonds7

About 2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177328173) has the molecular formula C27H29F6N3O2 and a molecular weight of 541.54 g/mol. Its IUPAC name is 2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
PubChem CID177328173
Molecular FormulaC27H29F6N3O2
Molecular Weight541.54 g/mol
Exact Mass541.22
IUPAC Name2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCc1cccc(F)c1C1CCCCC1.O=c1ccc(OCCC(F)F)nn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C14H12F5N3O2.C13H17F/c15-11(16)5-7-24-12-3-4-13(23)22(21-12)8-10-9(14(17,18)19)2-1-6-20-10;1-10-6-5-9-12(14)13(10)11-7-3-2-4-8-11/h1-4,6,11H,5,7-8H2;5-6,9,11H,2-4,7-8H2,1H3
InChIKeyVVUJUAYWSIDZDK-UHFFFAOYSA-N
XLogP6.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethoxy-4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327529
4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[6-(trifluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327968
N-(2,2-difluoroethyl)-5-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-N-methyl-6-oxo-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazine-3-carboxamide
CID 177327749
4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327586
4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328279
4-cyclohexyl-6-methoxy-5-phenyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327629
4-cyclohexyl-6-(3,3-difluorocyclobutyl)oxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327654
4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327859
7-[4-(2-fluoro-6-methylphenyl)piperidin-1-yl]-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one
CID 174278111
4-cyclohexyl-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327720
4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328048
5-[4-(2,6-difluorophenyl)cyclohexyl]-6-oxo-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazine-3-carbonitrile
CID 177327962

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The IUPAC name of 2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177328173) is 2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.
What is the SMILES notation for 2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The canonical SMILES for 2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is Cc1cccc(F)c1C1CCCCC1.O=c1ccc(OCCC(F)F)nn1Cc1ncccc1C(F)(F)F.
What is the InChIKey of 2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The InChIKey is VVUJUAYWSIDZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3O2.C13H17F/c15-11(16)5-7-24-12-3-4-13(23)22(21-12)8-10-9(14(17,18)19)2-1-6-20-10;1-10-6-5-9-12(14)13(10)11-7-3-2-4-8-11/h1-4,6,11H,5,7-8H2;5-6,9,11H,2-4,7-8H2,1H3.
What are the key properties of 2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 541.54 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-fluoro-3-methylbenzene;6-(3,3-difluoropropoxy)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177328173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).