4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid

C20H28BrF2NO3 — CID 176886995

IUPAC4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid
SMILESCc1c(Br)cccc1OCCCC1CCN(C(=O)O)C(C(C)(C)C)C1(F)F
InChIInChI=1S/C20H28BrF2NO3/c1-13-15(21)8-5-9-16(13)27-12-6-7-14-10-11-24(18(25)26)17(19(2,3)4)20(14,22)23/h5,8-9,14,17H,6-7,10-12H2,1-4H3,(H,25,26)
InChIKeyCZGYLRBYGHZRSZ-UHFFFAOYSA-N
MW448.35 g/mol
LogP5.97
Rot. Bonds5

About 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid

4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 176886995) has the molecular formula C20H28BrF2NO3 and a molecular weight of 448.35 g/mol. Its IUPAC name is 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID176886995
Molecular FormulaC20H28BrF2NO3
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Name4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid
SMILESCc1c(Br)cccc1OCCCC1CCN(C(=O)O)C(C(C)(C)C)C1(F)F
InChIInChI=1S/C20H28BrF2NO3/c1-13-15(21)8-5-9-16(13)27-12-6-7-14-10-11-24(18(25)26)17(19(2,3)4)20(14,22)23/h5,8-9,14,17H,6-7,10-12H2,1-4H3,(H,25,26)
InChIKeyCZGYLRBYGHZRSZ-UHFFFAOYSA-N
XLogP5.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid (CID 176886995) is 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid is Cc1c(Br)cccc1OCCCC1CCN(C(=O)O)C(C(C)(C)C)C1(F)F.
What is the InChIKey of 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is CZGYLRBYGHZRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrF2NO3/c1-13-15(21)8-5-9-16(13)27-12-6-7-14-10-11-24(18(25)26)17(19(2,3)4)20(14,22)23/h5,8-9,14,17H,6-7,10-12H2,1-4H3,(H,25,26).
What are the key properties of 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid?
4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 448.35 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butyl-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 176886995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).