2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid

C20H19F2NO3 — CID 122109425

IUPAC2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(NC(=O)C2(c3c(F)cccc3F)CCC2)c1
InChIInChI=1S/C20H19F2NO3/c1-12(18(24)25)13-5-2-6-14(11-13)23-19(26)20(9-4-10-20)17-15(21)7-3-8-16(17)22/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyMRFDULRMDGBIHN-UHFFFAOYSA-N
MW359.37 g/mol
LogP4.21
Rot. Bonds5

About 2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid

2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid (PubChem CID 122109425) has the molecular formula C20H19F2NO3 and a molecular weight of 359.37 g/mol. Its IUPAC name is 2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid
PubChem CID122109425
Molecular FormulaC20H19F2NO3
Molecular Weight359.37 g/mol
Exact Mass359.13
IUPAC Name2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(NC(=O)C2(c3c(F)cccc3F)CCC2)c1
InChIInChI=1S/C20H19F2NO3/c1-12(18(24)25)13-5-2-6-14(11-13)23-19(26)20(9-4-10-20)17-15(21)7-3-8-16(17)22/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyMRFDULRMDGBIHN-UHFFFAOYSA-N
XLogP4.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid (CID 122109425) is 2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid is CC(C(=O)O)c1cccc(NC(=O)C2(c3c(F)cccc3F)CCC2)c1.
What is the InChIKey of 2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid?
The InChIKey is MRFDULRMDGBIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3/c1-12(18(24)25)13-5-2-6-14(11-13)23-19(26)20(9-4-10-20)17-15(21)7-3-8-16(17)22/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid?
2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid has a molecular weight of 359.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 122109425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).