tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate

C16H25F5O4 — CID 23393218

IUPACtert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate
SMILESCC1OC(F)(F)OC1C(C)(C)CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H25F5O4/c1-9-10(24-16(20,21)23-9)13(5,6)8-14(7,15(17,18)19)11(22)25-12(2,3)4/h9-10H,8H2,1-7H3
InChIKeyPWAKOKREOHFCSY-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.67
Rot. Bonds4

About tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate

tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate (PubChem CID 23393218) has the molecular formula C16H25F5O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate
PubChem CID23393218
Molecular FormulaC16H25F5O4
Molecular Weight376.36 g/mol
Exact Mass376.17
IUPAC Nametert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate
SMILESCC1OC(F)(F)OC1C(C)(C)CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H25F5O4/c1-9-10(24-16(20,21)23-9)13(5,6)8-14(7,15(17,18)19)11(22)25-12(2,3)4/h9-10H,8H2,1-7H3
InChIKeyPWAKOKREOHFCSY-UHFFFAOYSA-N
XLogP4.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate?
The IUPAC name of tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate (CID 23393218) is tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate?
The canonical SMILES for tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate is CC1OC(F)(F)OC1C(C)(C)CC(C)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate?
The InChIKey is PWAKOKREOHFCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F5O4/c1-9-10(24-16(20,21)23-9)13(5,6)8-14(7,15(17,18)19)11(22)25-12(2,3)4/h9-10H,8H2,1-7H3.
What are the key properties of tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate?
tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate has a molecular weight of 376.36 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 23393218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).