ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate

C19H29F5O4 — CID 59153627

IUPACditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate
SMILESCCC1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C(F)(F)C1(F)C(C)(F)F
InChIInChI=1S/C19H29F5O4/c1-9-11-10-17(12(25)27-14(2,3)4,13(26)28-15(5,6)7)19(23,24)18(11,22)16(8,20)21/h11H,9-10H2,1-8H3
InChIKeyUYIFBKJVLUWZMQ-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.08
Rot. Bonds4

About ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate

ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate (PubChem CID 59153627) has the molecular formula C19H29F5O4 and a molecular weight of 416.43 g/mol. Its IUPAC name is ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate
PubChem CID59153627
Molecular FormulaC19H29F5O4
Molecular Weight416.43 g/mol
Exact Mass416.20
IUPAC Nameditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate
SMILESCCC1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C(F)(F)C1(F)C(C)(F)F
InChIInChI=1S/C19H29F5O4/c1-9-11-10-17(12(25)27-14(2,3)4,13(26)28-15(5,6)7)19(23,24)18(11,22)16(8,20)21/h11H,9-10H2,1-8H3
InChIKeyUYIFBKJVLUWZMQ-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate?
The IUPAC name of ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate (CID 59153627) is ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate?
The canonical SMILES for ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate is CCC1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C(F)(F)C1(F)C(C)(F)F.
What is the InChIKey of ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate?
The InChIKey is UYIFBKJVLUWZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F5O4/c1-9-11-10-17(12(25)27-14(2,3)4,13(26)28-15(5,6)7)19(23,24)18(11,22)16(8,20)21/h11H,9-10H2,1-8H3.
What are the key properties of ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate?
ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate has a molecular weight of 416.43 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 59153627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).