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

C20H21F2NO3 — CID 87055314

IUPAC4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2ccccc2NCC2CC2)cc1F
InChIInChI=1S/C20H21F2NO3/c21-16-10-14(11-17(22)20(16)26-9-3-6-19(24)25)15-4-1-2-5-18(15)23-12-13-7-8-13/h1-2,4-5,10-11,13,23H,3,6-9,12H2,(H,24,25)
InChIKeyMJOVZDZTOYKFRI-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.70
Rot. Bonds9

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

4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid (PubChem CID 87055314) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is 4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid
PubChem CID87055314
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2ccccc2NCC2CC2)cc1F
InChIInChI=1S/C20H21F2NO3/c21-16-10-14(11-17(22)20(16)26-9-3-6-19(24)25)15-4-1-2-5-18(15)23-12-13-7-8-13/h1-2,4-5,10-11,13,23H,3,6-9,12H2,(H,24,25)
InChIKeyMJOVZDZTOYKFRI-UHFFFAOYSA-N
XLogP4.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.70
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-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid (CID 87055314) is 4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2ccccc2NCC2CC2)cc1F.
What is the InChIKey of 4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid?
The InChIKey is MJOVZDZTOYKFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c21-16-10-14(11-17(22)20(16)26-9-3-6-19(24)25)15-4-1-2-5-18(15)23-12-13-7-8-13/h1-2,4-5,10-11,13,23H,3,6-9,12H2,(H,24,25).
What are the key properties of 4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid?
4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid has a molecular weight of 361.39 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 87055314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).