5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid

C15H21F2NO3 — CID 81265073

IUPAC5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CCCOc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C15H21F2NO3/c1-10(2)18-15(3,14(19)20)8-5-9-21-13-11(16)6-4-7-12(13)17/h4,6-7,10,18H,5,8-9H2,1-3H3,(H,19,20)
InChIKeyWLYRWVMXUWUHEV-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.97
Rot. Bonds8

About 5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid

5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 81265073) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is 5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID81265073
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CCCOc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C15H21F2NO3/c1-10(2)18-15(3,14(19)20)8-5-9-21-13-11(16)6-4-7-12(13)17/h4,6-7,10,18H,5,8-9H2,1-3H3,(H,19,20)
InChIKeyWLYRWVMXUWUHEV-UHFFFAOYSA-N
XLogP2.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.97
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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Related Compounds

2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid
CID 81269489
methyl 6-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)hexanoate
CID 81265264
5-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)pentanamide
CID 81265267
2-methyl-2-(propan-2-ylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
CID 82783636
4-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64718485
2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid
CID 103725386
3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid
CID 81269915
6-(2,6-difluorophenoxy)hexan-2-ol
CID 81269753
6-(2,6-difluorophenoxy)hexanoic acid
CID 81269433
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
3-(2,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 63272894
6-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64809744

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 81265073) is 5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid is CC(C)NC(C)(CCCOc1c(F)cccc1F)C(=O)O.
What is the InChIKey of 5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is WLYRWVMXUWUHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-10(2)18-15(3,14(19)20)8-5-9-21-13-11(16)6-4-7-12(13)17/h4,6-7,10,18H,5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 301.33 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 81265073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).