4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid

C16H20FNO3 — CID 172582168

IUPAC4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)c1cc(F)cc(CC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H20FNO3/c1-18-15(19)13-7-11(8-14(17)9-13)6-10-2-4-12(5-3-10)16(20)21/h7-10,12H,2-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyPZILILUTWMSVRG-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.62
Rot. Bonds4

About 4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid

4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 172582168) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid
PubChem CID172582168
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)c1cc(F)cc(CC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H20FNO3/c1-18-15(19)13-7-11(8-14(17)9-13)6-10-2-4-12(5-3-10)16(20)21/h7-10,12H,2-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyPZILILUTWMSVRG-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid (CID 172582168) is 4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid is CNC(=O)c1cc(F)cc(CC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PZILILUTWMSVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-18-15(19)13-7-11(8-14(17)9-13)6-10-2-4-12(5-3-10)16(20)21/h7-10,12H,2-6H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid?
4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172582168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).