4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid

C16H17FN2O4 — CID 167111218

IUPAC4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid
SMILESCNC(=O)c1cc(OC2CCC(C(=O)O)CC2)c(C#N)cc1F
InChIInChI=1S/C16H17FN2O4/c1-19-15(20)12-7-14(10(8-18)6-13(12)17)23-11-4-2-9(3-5-11)16(21)22/h6-7,9,11H,2-5H2,1H3,(H,19,20)(H,21,22)
InChIKeySLKKASMMLZWUIQ-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.08
Rot. Bonds4

About 4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid

4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 167111218) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid
PubChem CID167111218
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid
SMILESCNC(=O)c1cc(OC2CCC(C(=O)O)CC2)c(C#N)cc1F
InChIInChI=1S/C16H17FN2O4/c1-19-15(20)12-7-14(10(8-18)6-13(12)17)23-11-4-2-9(3-5-11)16(21)22/h6-7,9,11H,2-5H2,1H3,(H,19,20)(H,21,22)
InChIKeySLKKASMMLZWUIQ-UHFFFAOYSA-N
XLogP2.08
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid (CID 167111218) is 4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid is CNC(=O)c1cc(OC2CCC(C(=O)O)CC2)c(C#N)cc1F.
What is the InChIKey of 4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is SLKKASMMLZWUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-19-15(20)12-7-14(10(8-18)6-13(12)17)23-11-4-2-9(3-5-11)16(21)22/h6-7,9,11H,2-5H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid?
4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 320.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-fluoro-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167111218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).