[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate

C25H35F11O7 — CID 91079597

IUPAC[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)C(=O)OC12CCCCC1OC(O)(C(F)(F)F)C2(F)F
InChIInChI=1S/C14H19F5O4.C11H16F6O3/c1-3-8(2)10(20)23-11-7-5-4-6-9(11)22-13(21,12(11,15)16)14(17,18)19;1-4-6(2)8(18)20-7(3)5-9(19,10(12,13)14)11(15,16)17/h8-9,21H,3-7H2,1-2H3;6-7,19H,4-5H2,1-3H3
InChIKeyNUYNUBHCBZLABM-UHFFFAOYSA-N
MW656.53 g/mol
LogP6.38
Rot. Bonds8

About [3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate

[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate (PubChem CID 91079597) has the molecular formula C25H35F11O7 and a molecular weight of 656.53 g/mol. Its IUPAC name is [3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate
PubChem CID91079597
Molecular FormulaC25H35F11O7
Molecular Weight656.53 g/mol
Exact Mass656.22
IUPAC Name[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)C(=O)OC12CCCCC1OC(O)(C(F)(F)F)C2(F)F
InChIInChI=1S/C14H19F5O4.C11H16F6O3/c1-3-8(2)10(20)23-11-7-5-4-6-9(11)22-13(21,12(11,15)16)14(17,18)19;1-4-6(2)8(18)20-7(3)5-9(19,10(12,13)14)11(15,16)17/h8-9,21H,3-7H2,1-2H3;6-7,19H,4-5H2,1-3H3
InChIKeyNUYNUBHCBZLABM-UHFFFAOYSA-N
XLogP6.38
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.53
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 140503309
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate
CID 126552258
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate
CID 162555067
[3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 88981389
[6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
CID 90828704
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate
CID 146264774
[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate
CID 129168334
(1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate
CID 155323524
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
CID 58005024
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697
(1-pentan-3-ylcyclopentyl) 2-methylbutanoate
CID 121368391
[1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate
CID 122644606

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate?
The IUPAC name of [3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate (CID 91079597) is [3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate?
The canonical SMILES for [3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)C(=O)OC12CCCCC1OC(O)(C(F)(F)F)C2(F)F.
What is the InChIKey of [3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate?
The InChIKey is NUYNUBHCBZLABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F5O4.C11H16F6O3/c1-3-8(2)10(20)23-11-7-5-4-6-9(11)22-13(21,12(11,15)16)14(17,18)19;1-4-6(2)8(18)20-7(3)5-9(19,10(12,13)14)11(15,16)17/h8-9,21H,3-7H2,1-2H3;6-7,19H,4-5H2,1-3H3.
What are the key properties of [3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate?
[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate has a molecular weight of 656.53 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 91079597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).