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

C20H41F5O4 — CID 158615580

IUPACtert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate;methane
SMILESC.C.C.C.CC1OC(F)(F)OC1C(C)(C)CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H25F5O4.4CH4/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;4*1H4
InChIKeyHXIQWIMEGKICOP-UHFFFAOYSA-N
MW440.53 g/mol
LogP7.21
Rot. Bonds4

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

tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate;methane (PubChem CID 158615580) has the molecular formula C20H41F5O4 and a molecular weight of 440.53 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;methane.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate;methane
PubChem CID158615580
Molecular FormulaC20H41F5O4
Molecular Weight440.53 g/mol
Exact Mass440.29
IUPAC Nametert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate;methane
SMILESC.C.C.C.CC1OC(F)(F)OC1C(C)(C)CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H25F5O4.4CH4/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;4*1H4
InChIKeyHXIQWIMEGKICOP-UHFFFAOYSA-N
XLogP7.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 57.21
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;methane?
The IUPAC name of tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate;methane (CID 158615580) is tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate;methane.
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;methane?
The canonical SMILES for tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate;methane is C.C.C.C.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;methane?
The InChIKey is HXIQWIMEGKICOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F5O4.4CH4/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;4*1H4.
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;methane?
tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate;methane has a molecular weight of 440.53 g/mol, XLogP of 7.21, 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;methane is sourced from PubChem (CID 158615580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).