1-ethyl-4-fluorocyclohexane-1-carboxylic acid

C9H15FO2 — CID 57027832

IUPAC1-ethyl-4-fluorocyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(F)CC1
InChIInChI=1S/C9H15FO2/c1-2-9(8(11)12)5-3-7(10)4-6-9/h7H,2-6H2,1H3,(H,11,12)
InChIKeyBGPDFEIEIQJEQK-UHFFFAOYSA-N
MW174.22 g/mol
LogP2.38
Rot. Bonds2

About 1-ethyl-4-fluorocyclohexane-1-carboxylic acid

1-ethyl-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 57027832) has the molecular formula C9H15FO2 and a molecular weight of 174.22 g/mol. Its IUPAC name is 1-ethyl-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-fluorocyclohexane-1-carboxylic acid
PubChem CID57027832
Molecular FormulaC9H15FO2
Molecular Weight174.22 g/mol
Exact Mass174.11
IUPAC Name1-ethyl-4-fluorocyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(F)CC1
InChIInChI=1S/C9H15FO2/c1-2-9(8(11)12)5-3-7(10)4-6-9/h7H,2-6H2,1H3,(H,11,12)
InChIKeyBGPDFEIEIQJEQK-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-ethyl-4-fluorocyclohexane-1-carboxylic acid (CID 57027832) is 1-ethyl-4-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-ethyl-4-fluorocyclohexane-1-carboxylic acid is CCC1(C(=O)O)CCC(F)CC1.
What is the InChIKey of 1-ethyl-4-fluorocyclohexane-1-carboxylic acid?
The InChIKey is BGPDFEIEIQJEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-2-9(8(11)12)5-3-7(10)4-6-9/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 1-ethyl-4-fluorocyclohexane-1-carboxylic acid?
1-ethyl-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 174.22 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 57027832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).