cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole

C73H99F4N3O — CID 158211938

IUPACcumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole
SMILESCC(C)c1ccccc1.CC(C)c1ncco1.Cc1c(F)cc(C(C)C)cc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1
InChIInChI=1S/C10H12F2.2C10H13F.C10H14.2C9H13N.C9H12.C6H9NO/c1-6(2)8-4-9(11)7(3)10(12)5-8;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)10-6-4-9(3)5-7-10;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;1-5(2)6-7-3-4-8-6/h4-6H,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;3-8H,1-2H3;3-5H,1-2H3
InChIKeyGCELKNFURARHTN-UHFFFAOYSA-N
MW1110.61 g/mol
LogP22.66
Rot. Bonds8

About cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole

cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole (PubChem CID 158211938) has the molecular formula C73H99F4N3O and a molecular weight of 1110.61 g/mol. Its IUPAC name is cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole.

Molecular Properties

Compound Namecumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole
PubChem CID158211938
Molecular FormulaC73H99F4N3O
Molecular Weight1110.61 g/mol
Exact Mass1109.77
IUPAC Namecumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole
SMILESCC(C)c1ccccc1.CC(C)c1ncco1.Cc1c(F)cc(C(C)C)cc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1
InChIInChI=1S/C10H12F2.2C10H13F.C10H14.2C9H13N.C9H12.C6H9NO/c1-6(2)8-4-9(11)7(3)10(12)5-8;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)10-6-4-9(3)5-7-10;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;1-5(2)6-7-3-4-8-6/h4-6H,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;3-8H,1-2H3;3-5H,1-2H3
InChIKeyGCELKNFURARHTN-UHFFFAOYSA-N
XLogP22.66
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.61
LogP ≤ 522.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole?
The IUPAC name of cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole (CID 158211938) is cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole.
What is the SMILES notation for cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole?
The canonical SMILES for cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole is CC(C)c1ccccc1.CC(C)c1ncco1.Cc1c(F)cc(C(C)C)cc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.
What is the InChIKey of cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole?
The InChIKey is GCELKNFURARHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2.2C10H13F.C10H14.2C9H13N.C9H12.C6H9NO/c1-6(2)8-4-9(11)7(3)10(12)5-8;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)10-6-4-9(3)5-7-10;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;1-5(2)6-7-3-4-8-6/h4-6H,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;3-8H,1-2H3;3-5H,1-2H3.
What are the key properties of cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole?
cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole has a molecular weight of 1110.61 g/mol, XLogP of 22.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-oxazole is sourced from PubChem (CID 158211938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).