1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid

C11H19FO2 — CID 70904716

IUPAC1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1(C(=O)O)CCC(F)CC1
InChIInChI=1S/C11H19FO2/c1-10(2,3)11(9(13)14)6-4-8(12)5-7-11/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyOXAVAHDVIXFJRB-UHFFFAOYSA-N
MW202.27 g/mol
LogP3.02
Rot. Bonds1

About 1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid

1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 70904716) has the molecular formula C11H19FO2 and a molecular weight of 202.27 g/mol. Its IUPAC name is 1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid
PubChem CID70904716
Molecular FormulaC11H19FO2
Molecular Weight202.27 g/mol
Exact Mass202.14
IUPAC Name1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1(C(=O)O)CCC(F)CC1
InChIInChI=1S/C11H19FO2/c1-10(2,3)11(9(13)14)6-4-8(12)5-7-11/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyOXAVAHDVIXFJRB-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid (CID 70904716) is 1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid is CC(C)(C)C1(C(=O)O)CCC(F)CC1.
What is the InChIKey of 1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid?
The InChIKey is OXAVAHDVIXFJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO2/c1-10(2,3)11(9(13)14)6-4-8(12)5-7-11/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid?
1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 202.27 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 70904716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).