ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate

C14H23FO2 — CID 102572558

IUPACethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate
SMILESCCOC(=O)C(F)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H23FO2/c1-5-17-13(16)12(15)10-6-8-11(9-7-10)14(2,3)4/h11H,5-9H2,1-4H3/b12-10-
InChIKeyNRSGQIOTWZCYRO-BENRWUELSA-N
MW242.33 g/mol
LogP4.01
Rot. Bonds2

About ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate

ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate (PubChem CID 102572558) has the molecular formula C14H23FO2 and a molecular weight of 242.33 g/mol. Its IUPAC name is ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate
PubChem CID102572558
Molecular FormulaC14H23FO2
Molecular Weight242.33 g/mol
Exact Mass242.17
IUPAC Nameethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate
SMILESCCOC(=O)C(F)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H23FO2/c1-5-17-13(16)12(15)10-6-8-11(9-7-10)14(2,3)4/h11H,5-9H2,1-4H3/b12-10-
InChIKeyNRSGQIOTWZCYRO-BENRWUELSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 54.01
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 ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate?
The IUPAC name of ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate (CID 102572558) is ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate is CCOC(=O)C(F)=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate?
The InChIKey is NRSGQIOTWZCYRO-BENRWUELSA-N. The full InChI is InChI=1S/C14H23FO2/c1-5-17-13(16)12(15)10-6-8-11(9-7-10)14(2,3)4/h11H,5-9H2,1-4H3/b12-10-.
What are the key properties of ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate?
ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate has a molecular weight of 242.33 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate is sourced from PubChem (CID 102572558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).