2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid

C12H19FO2 — CID 79729825

IUPAC2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid
SMILESCC(C)(C)C1CCC(=C(F)C(=O)O)CC1
InChIInChI=1S/C12H19FO2/c1-12(2,3)9-6-4-8(5-7-9)10(13)11(14)15/h9H,4-7H2,1-3H3,(H,14,15)/b10-8-
InChIKeySBJDCYROKZWYKP-NTMALXAHSA-N
MW214.28 g/mol
LogP3.53
Rot. Bonds1

About 2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid

2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid (PubChem CID 79729825) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid
PubChem CID79729825
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid
SMILESCC(C)(C)C1CCC(=C(F)C(=O)O)CC1
InChIInChI=1S/C12H19FO2/c1-12(2,3)9-6-4-8(5-7-9)10(13)11(14)15/h9H,4-7H2,1-3H3,(H,14,15)/b10-8-
InChIKeySBJDCYROKZWYKP-NTMALXAHSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid?
The IUPAC name of 2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid (CID 79729825) is 2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid.
What is the SMILES notation for 2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid?
The canonical SMILES for 2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid is CC(C)(C)C1CCC(=C(F)C(=O)O)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid?
The InChIKey is SBJDCYROKZWYKP-NTMALXAHSA-N. The full InChI is InChI=1S/C12H19FO2/c1-12(2,3)9-6-4-8(5-7-9)10(13)11(14)15/h9H,4-7H2,1-3H3,(H,14,15)/b10-8-.
What are the key properties of 2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid?
2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid has a molecular weight of 214.28 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexylidene)-2-fluoroacetic acid is sourced from PubChem (CID 79729825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).