2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid

C17H21F2NO4 — CID 120538094

IUPAC2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)cc1)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C17H21F2NO4/c1-20(16(23)13-6-8-17(18,19)9-7-13)10-12-2-4-14(5-3-12)24-11-15(21)22/h2-5,13H,6-11H2,1H3,(H,21,22)
InChIKeyXJHUWUIYGZRINJ-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.93
Rot. Bonds6

About 2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid

2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid (PubChem CID 120538094) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid
PubChem CID120538094
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)cc1)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C17H21F2NO4/c1-20(16(23)13-6-8-17(18,19)9-7-13)10-12-2-4-14(5-3-12)24-11-15(21)22/h2-5,13H,6-11H2,1H3,(H,21,22)
InChIKeyXJHUWUIYGZRINJ-UHFFFAOYSA-N
XLogP2.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid (CID 120538094) is 2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid is CN(Cc1ccc(OCC(=O)O)cc1)C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is XJHUWUIYGZRINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-20(16(23)13-6-8-17(18,19)9-7-13)10-12-2-4-14(5-3-12)24-11-15(21)22/h2-5,13H,6-11H2,1H3,(H,21,22).
What are the key properties of 2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid?
2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 341.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 120538094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).