4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid

C14H13ClFNO3 — CID 166998541

IUPAC4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(OC2CCC(F)(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C14H13ClFNO3/c15-12-7-11(2-1-9(12)8-17)20-10-3-5-14(16,6-4-10)13(18)19/h1-2,7,10H,3-6H2,(H,18,19)
InChIKeyJPAIUXUSOAHMCX-UHFFFAOYSA-N
MW297.71 g/mol
LogP3.33
Rot. Bonds3

About 4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid

4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid (PubChem CID 166998541) has the molecular formula C14H13ClFNO3 and a molecular weight of 297.71 g/mol. Its IUPAC name is 4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid
PubChem CID166998541
Molecular FormulaC14H13ClFNO3
Molecular Weight297.71 g/mol
Exact Mass297.06
IUPAC Name4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(OC2CCC(F)(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C14H13ClFNO3/c15-12-7-11(2-1-9(12)8-17)20-10-3-5-14(16,6-4-10)13(18)19/h1-2,7,10H,3-6H2,(H,18,19)
InChIKeyJPAIUXUSOAHMCX-UHFFFAOYSA-N
XLogP3.33
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid (CID 166998541) is 4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid is N#Cc1ccc(OC2CCC(F)(C(=O)O)CC2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid?
The InChIKey is JPAIUXUSOAHMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO3/c15-12-7-11(2-1-9(12)8-17)20-10-3-5-14(16,6-4-10)13(18)19/h1-2,7,10H,3-6H2,(H,18,19).
What are the key properties of 4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid?
4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid has a molecular weight of 297.71 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-cyanophenoxy)-1-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 166998541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).