1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid

C13H16FNO3 — CID 79637262

IUPAC1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC(Oc2cccc(F)c2)C1
InChIInChI=1S/C13H16FNO3/c14-9-3-1-4-10(7-9)18-11-5-2-6-13(15,8-11)12(16)17/h1,3-4,7,11H,2,5-6,8,15H2,(H,16,17)
InChIKeyJCARHLPXBLLQAS-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.93
Rot. Bonds3

About 1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid

1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid (PubChem CID 79637262) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid
PubChem CID79637262
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC(Oc2cccc(F)c2)C1
InChIInChI=1S/C13H16FNO3/c14-9-3-1-4-10(7-9)18-11-5-2-6-13(15,8-11)12(16)17/h1,3-4,7,11H,2,5-6,8,15H2,(H,16,17)
InChIKeyJCARHLPXBLLQAS-UHFFFAOYSA-N
XLogP1.93
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid (CID 79637262) is 1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid is NC1(C(=O)O)CCCC(Oc2cccc(F)c2)C1.
What is the InChIKey of 1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid?
The InChIKey is JCARHLPXBLLQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-9-3-1-4-10(7-9)18-11-5-2-6-13(15,8-11)12(16)17/h1,3-4,7,11H,2,5-6,8,15H2,(H,16,17).
What are the key properties of 1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid?
1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid has a molecular weight of 253.27 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).