4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid

C20H21F2NO3 — CID 87055318

IUPAC4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(NC3CCC3)c2)cc1F
InChIInChI=1S/C20H21F2NO3/c21-17-11-14(12-18(22)20(17)26-9-3-8-19(24)25)13-4-1-7-16(10-13)23-15-5-2-6-15/h1,4,7,10-12,15,23H,2-3,5-6,8-9H2,(H,24,25)
InChIKeyBZAIEPJJTFZOPW-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.84
Rot. Bonds8

About 4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid

4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid (PubChem CID 87055318) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is 4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid
PubChem CID87055318
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(NC3CCC3)c2)cc1F
InChIInChI=1S/C20H21F2NO3/c21-17-11-14(12-18(22)20(17)26-9-3-8-19(24)25)13-4-1-7-16(10-13)23-15-5-2-6-15/h1,4,7,10-12,15,23H,2-3,5-6,8-9H2,(H,24,25)
InChIKeyBZAIEPJJTFZOPW-UHFFFAOYSA-N
XLogP4.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid (CID 87055318) is 4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2cccc(NC3CCC3)c2)cc1F.
What is the InChIKey of 4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid?
The InChIKey is BZAIEPJJTFZOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c21-17-11-14(12-18(22)20(17)26-9-3-8-19(24)25)13-4-1-7-16(10-13)23-15-5-2-6-15/h1,4,7,10-12,15,23H,2-3,5-6,8-9H2,(H,24,25).
What are the key properties of 4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid?
4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid has a molecular weight of 361.39 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 87055318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).