propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate

C11H9F11O2 — CID 53374908

IUPACpropyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate
SMILESCCCOC(=O)C(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)=C(F)F
InChIInChI=1S/C11H9F11O2/c1-2-3-24-7(23)5(6(12)13)4-8(9(14,15)16,10(17,18)19)11(20,21)22/h2-4H2,1H3
InChIKeyUPAVRIHRBJCBIJ-UHFFFAOYSA-N
MW382.17 g/mol
LogP5.15
Rot. Bonds5

About propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate

propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate (PubChem CID 53374908) has the molecular formula C11H9F11O2 and a molecular weight of 382.17 g/mol. Its IUPAC name is propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namepropyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate
PubChem CID53374908
Molecular FormulaC11H9F11O2
Molecular Weight382.17 g/mol
Exact Mass382.04
IUPAC Namepropyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate
SMILESCCCOC(=O)C(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)=C(F)F
InChIInChI=1S/C11H9F11O2/c1-2-3-24-7(23)5(6(12)13)4-8(9(14,15)16,10(17,18)19)11(20,21)22/h2-4H2,1H3
InChIKeyUPAVRIHRBJCBIJ-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.17
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate?
The IUPAC name of propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate (CID 53374908) is propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate.
What is the SMILES notation for propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate?
The canonical SMILES for propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate is CCCOC(=O)C(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)=C(F)F.
What is the InChIKey of propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate?
The InChIKey is UPAVRIHRBJCBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F11O2/c1-2-3-24-7(23)5(6(12)13)4-8(9(14,15)16,10(17,18)19)11(20,21)22/h2-4H2,1H3.
What are the key properties of propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate?
propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate has a molecular weight of 382.17 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(difluoromethylidene)-5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoate is sourced from PubChem (CID 53374908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).