ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate

C31H37F15O5 — CID 20823624

IUPACditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate
SMILESCC(C)(C)OC(=O)C(CC(F)(CC(CC(C)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(F)F)C(F)(F)F
InChIInChI=1S/C31H37F15O5/c1-22(2,3)50-20(47)19(28(35,36)37)15-26(34,25(8,32)33)14-17(13-24(7,29(38,39)40)21(48)51-23(4,5)6)16-9-11-18(12-10-16)27(49,30(41,42)43)31(44,45)46/h9-12,17,19,49H,13-15H2,1-8H3
InChIKeyXALALMJWZUZYEE-UHFFFAOYSA-N
MW774.60 g/mol
LogP10.05
Rot. Bonds11

About ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate

ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate (PubChem CID 20823624) has the molecular formula C31H37F15O5 and a molecular weight of 774.60 g/mol. Its IUPAC name is ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate.

Molecular Properties

Compound Nameditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate
PubChem CID20823624
Molecular FormulaC31H37F15O5
Molecular Weight774.60 g/mol
Exact Mass774.24
IUPAC Nameditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate
SMILESCC(C)(C)OC(=O)C(CC(F)(CC(CC(C)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(F)F)C(F)(F)F
InChIInChI=1S/C31H37F15O5/c1-22(2,3)50-20(47)19(28(35,36)37)15-26(34,25(8,32)33)14-17(13-24(7,29(38,39)40)21(48)51-23(4,5)6)16-9-11-18(12-10-16)27(49,30(41,42)43)31(44,45)46/h9-12,17,19,49H,13-15H2,1-8H3
InChIKeyXALALMJWZUZYEE-UHFFFAOYSA-N
XLogP10.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.60
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate?
The IUPAC name of ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate (CID 20823624) is ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate.
What is the SMILES notation for ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate?
The canonical SMILES for ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate is CC(C)(C)OC(=O)C(CC(F)(CC(CC(C)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(F)F)C(F)(F)F.
What is the InChIKey of ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate?
The InChIKey is XALALMJWZUZYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F15O5/c1-22(2,3)50-20(47)19(28(35,36)37)15-26(34,25(8,32)33)14-17(13-24(7,29(38,39)40)21(48)51-23(4,5)6)16-9-11-18(12-10-16)27(49,30(41,42)43)31(44,45)46/h9-12,17,19,49H,13-15H2,1-8H3.
What are the key properties of ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate?
ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate has a molecular weight of 774.60 g/mol, XLogP of 10.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate is sourced from PubChem (CID 20823624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).