bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane

C44H67F5O3 — CID 159267330

IUPACbis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane
SMILESC.CC(C)(C)Oc1ccc(F)c(C(C)(C)C)c1F.CC(C)(C)Oc1ccc(F)c(C(C)(C)C)c1F.Cc1ccc(OC(C)(C)C)c(F)c1C(C)(C)C
InChIInChI=1S/C15H23FO.2C14H20F2O.CH4/c1-10-8-9-11(17-15(5,6)7)13(16)12(10)14(2,3)4;2*1-13(2,3)11-9(15)7-8-10(12(11)16)17-14(4,5)6;/h8-9H,1-7H3;2*7-8H,1-6H3;1H4
InChIKeyKXGRRAZRKPPKPF-UHFFFAOYSA-N
MW739.01 g/mol
LogP14.12
Rot. Bonds3

About bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane

bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane (PubChem CID 159267330) has the molecular formula C44H67F5O3 and a molecular weight of 739.01 g/mol. Its IUPAC name is bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane.

Molecular Properties

Compound Namebis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane
PubChem CID159267330
Molecular FormulaC44H67F5O3
Molecular Weight739.01 g/mol
Exact Mass738.50
IUPAC Namebis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane
SMILESC.CC(C)(C)Oc1ccc(F)c(C(C)(C)C)c1F.CC(C)(C)Oc1ccc(F)c(C(C)(C)C)c1F.Cc1ccc(OC(C)(C)C)c(F)c1C(C)(C)C
InChIInChI=1S/C15H23FO.2C14H20F2O.CH4/c1-10-8-9-11(17-15(5,6)7)13(16)12(10)14(2,3)4;2*1-13(2,3)11-9(15)7-8-10(12(11)16)17-14(4,5)6;/h8-9H,1-7H3;2*7-8H,1-6H3;1H4
InChIKeyKXGRRAZRKPPKPF-UHFFFAOYSA-N
XLogP14.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.01
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane with MolForge

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Related Compounds

4-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-indene
CID 158464910
1,2,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 166607816
1-ethenyl-2,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene
CID 13007517
1-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 123252856
2-fluoro-1-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethoxy)benzene
CID 118333609
N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 169074985
(2R)-2-amino-2-(2,6-difluoro-3-methylphenyl)propan-1-ol
CID 130691213
1,2-difluoro-3-(2-iodopropan-2-yloxy)-4-methylbenzene
CID 155096274
1-(4-bromophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 82820097
chloromethane;2-fluoro-1,3-dimethylbenzene
CID 144572529
1-amino-2-(2,6-difluoro-3-methylphenyl)propan-2-ol
CID 82819317
2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene
CID 164927276

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane?
The IUPAC name of bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane (CID 159267330) is bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane.
What is the SMILES notation for bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane?
The canonical SMILES for bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane is C.CC(C)(C)Oc1ccc(F)c(C(C)(C)C)c1F.CC(C)(C)Oc1ccc(F)c(C(C)(C)C)c1F.Cc1ccc(OC(C)(C)C)c(F)c1C(C)(C)C.
What is the InChIKey of bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane?
The InChIKey is KXGRRAZRKPPKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FO.2C14H20F2O.CH4/c1-10-8-9-11(17-15(5,6)7)13(16)12(10)14(2,3)4;2*1-13(2,3)11-9(15)7-8-10(12(11)16)17-14(4,5)6;/h8-9H,1-7H3;2*7-8H,1-6H3;1H4.
What are the key properties of bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane?
bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane has a molecular weight of 739.01 g/mol, XLogP of 14.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-1,3-difluoro-4-[(2-methylpropan-2-yl)oxy]benzene);2-tert-butyl-3-fluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;methane is sourced from PubChem (CID 159267330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).