7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane

C40H56BrCl2F4NO2 — CID 158592507

IUPAC7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane
SMILESC.CC(C)(C)CCc1ccc(Br)cc1Cl.CC(C)(C)CCc1ccc(C23CCC(F)(F)CC2COC3)cc1Cl.FC1(F)CCC2=NOCC2C1
InChIInChI=1S/C20H27ClF2O.C12H16BrCl.C7H9F2NO.CH4/c1-18(2,3)7-6-14-4-5-15(10-17(14)21)19-8-9-20(22,23)11-16(19)12-24-13-19;1-12(2,3)7-6-9-4-5-10(13)8-11(9)14;8-7(9)2-1-6-5(3-7)4-11-10-6;/h4-5,10,16H,6-9,11-13H2,1-3H3;4-5,8H,6-7H2,1-3H3;5H,1-4H2;1H4
InChIKeyHUPPXNGBNWAQCL-UHFFFAOYSA-N
MW809.69 g/mol
LogP13.55
Rot. Bonds5

About 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane

7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane (PubChem CID 158592507) has the molecular formula C40H56BrCl2F4NO2 and a molecular weight of 809.69 g/mol. Its IUPAC name is 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane.

Molecular Properties

Compound Name7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane
PubChem CID158592507
Molecular FormulaC40H56BrCl2F4NO2
Molecular Weight809.69 g/mol
Exact Mass807.28
IUPAC Name7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane
SMILESC.CC(C)(C)CCc1ccc(Br)cc1Cl.CC(C)(C)CCc1ccc(C23CCC(F)(F)CC2COC3)cc1Cl.FC1(F)CCC2=NOCC2C1
InChIInChI=1S/C20H27ClF2O.C12H16BrCl.C7H9F2NO.CH4/c1-18(2,3)7-6-14-4-5-15(10-17(14)21)19-8-9-20(22,23)11-16(19)12-24-13-19;1-12(2,3)7-6-9-4-5-10(13)8-11(9)14;8-7(9)2-1-6-5(3-7)4-11-10-6;/h4-5,10,16H,6-9,11-13H2,1-3H3;4-5,8H,6-7H2,1-3H3;5H,1-4H2;1H4
InChIKeyHUPPXNGBNWAQCL-UHFFFAOYSA-N
XLogP13.55
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.69
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane?
The IUPAC name of 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane (CID 158592507) is 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane.
What is the SMILES notation for 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane?
The canonical SMILES for 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane is C.CC(C)(C)CCc1ccc(Br)cc1Cl.CC(C)(C)CCc1ccc(C23CCC(F)(F)CC2COC3)cc1Cl.FC1(F)CCC2=NOCC2C1.
What is the InChIKey of 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane?
The InChIKey is HUPPXNGBNWAQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF2O.C12H16BrCl.C7H9F2NO.CH4/c1-18(2,3)7-6-14-4-5-15(10-17(14)21)19-8-9-20(22,23)11-16(19)12-24-13-19;1-12(2,3)7-6-9-4-5-10(13)8-11(9)14;8-7(9)2-1-6-5(3-7)4-11-10-6;/h4-5,10,16H,6-9,11-13H2,1-3H3;4-5,8H,6-7H2,1-3H3;5H,1-4H2;1H4.
What are the key properties of 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane?
7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane has a molecular weight of 809.69 g/mol, XLogP of 13.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane is sourced from PubChem (CID 158592507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).