4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid

C19H21F2NO3 — CID 87055315

IUPAC4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid
SMILESCC(C)Nc1ccccc1-c1cc(F)c(OCCCC(=O)O)c(F)c1
InChIInChI=1S/C19H21F2NO3/c1-12(2)22-17-7-4-3-6-14(17)13-10-15(20)19(16(21)11-13)25-9-5-8-18(23)24/h3-4,6-7,10-12,22H,5,8-9H2,1-2H3,(H,23,24)
InChIKeyMJIHTXRLLGJVAM-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.70
Rot. Bonds8

About 4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid

4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid (PubChem CID 87055315) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid
PubChem CID87055315
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid
SMILESCC(C)Nc1ccccc1-c1cc(F)c(OCCCC(=O)O)c(F)c1
InChIInChI=1S/C19H21F2NO3/c1-12(2)22-17-7-4-3-6-14(17)13-10-15(20)19(16(21)11-13)25-9-5-8-18(23)24/h3-4,6-7,10-12,22H,5,8-9H2,1-2H3,(H,23,24)
InChIKeyMJIHTXRLLGJVAM-UHFFFAOYSA-N
XLogP4.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
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-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid (CID 87055315) is 4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid is CC(C)Nc1ccccc1-c1cc(F)c(OCCCC(=O)O)c(F)c1.
What is the InChIKey of 4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid?
The InChIKey is MJIHTXRLLGJVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3/c1-12(2)22-17-7-4-3-6-14(17)13-10-15(20)19(16(21)11-13)25-9-5-8-18(23)24/h3-4,6-7,10-12,22H,5,8-9H2,1-2H3,(H,23,24).
What are the key properties of 4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid?
4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid has a molecular weight of 349.38 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid is sourced from PubChem (CID 87055315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).