3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid

C19H25F2NO4 — CID 122044442

IUPAC3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid
SMILESCCOC(=O)C(F)(F)C1CCCC(Nc2cccc(CCC(=O)O)c2)C1
InChIInChI=1S/C19H25F2NO4/c1-2-26-18(25)19(20,21)14-6-4-8-16(12-14)22-15-7-3-5-13(11-15)9-10-17(23)24/h3,5,7,11,14,16,22H,2,4,6,8-10,12H2,1H3,(H,23,24)
InChIKeyAATKZTNPXRETIT-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.87
Rot. Bonds8

About 3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid

3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid (PubChem CID 122044442) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid
PubChem CID122044442
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid
SMILESCCOC(=O)C(F)(F)C1CCCC(Nc2cccc(CCC(=O)O)c2)C1
InChIInChI=1S/C19H25F2NO4/c1-2-26-18(25)19(20,21)14-6-4-8-16(12-14)22-15-7-3-5-13(11-15)9-10-17(23)24/h3,5,7,11,14,16,22H,2,4,6,8-10,12H2,1H3,(H,23,24)
InChIKeyAATKZTNPXRETIT-UHFFFAOYSA-N
XLogP3.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid (CID 122044442) is 3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid is CCOC(=O)C(F)(F)C1CCCC(Nc2cccc(CCC(=O)O)c2)C1.
What is the InChIKey of 3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid?
The InChIKey is AATKZTNPXRETIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO4/c1-2-26-18(25)19(20,21)14-6-4-8-16(12-14)22-15-7-3-5-13(11-15)9-10-17(23)24/h3,5,7,11,14,16,22H,2,4,6,8-10,12H2,1H3,(H,23,24).
What are the key properties of 3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid?
3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid has a molecular weight of 369.41 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 122044442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).