4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid

C14H16FNO5 — CID 114451008

IUPAC4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C14H16FNO5/c15-12-7-9(1-6-13(12)16(19)20)8-21-11-4-2-10(3-5-11)14(17)18/h1,6-7,10-11H,2-5,8H2,(H,17,18)
InChIKeyXTZDSDPTJPQHON-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.89
Rot. Bonds5

About 4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid

4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid (PubChem CID 114451008) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
PubChem CID114451008
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C14H16FNO5/c15-12-7-9(1-6-13(12)16(19)20)8-21-11-4-2-10(3-5-11)14(17)18/h1,6-7,10-11H,2-5,8H2,(H,17,18)
InChIKeyXTZDSDPTJPQHON-UHFFFAOYSA-N
XLogP2.89
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid (CID 114451008) is 4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OCc2ccc([N+](=O)[O-])c(F)c2)CC1.
What is the InChIKey of 4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is XTZDSDPTJPQHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5/c15-12-7-9(1-6-13(12)16(19)20)8-21-11-4-2-10(3-5-11)14(17)18/h1,6-7,10-11H,2-5,8H2,(H,17,18).
What are the key properties of 4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 297.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114451008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).