4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid

C17H23BrFNO3 — CID 139509699

IUPAC4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(COc2ccc(Br)cc2F)CCN1C(=O)O
InChIInChI=1S/C17H23BrFNO3/c1-17(2,3)15-8-11(6-7-20(15)16(21)22)10-23-14-5-4-12(18)9-13(14)19/h4-5,9,11,15H,6-8,10H2,1-3H3,(H,21,22)
InChIKeySWHJVIJHWDTDNB-UHFFFAOYSA-N
MW388.28 g/mol
LogP4.77
Rot. Bonds3

About 4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid

4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 139509699) has the molecular formula C17H23BrFNO3 and a molecular weight of 388.28 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID139509699
Molecular FormulaC17H23BrFNO3
Molecular Weight388.28 g/mol
Exact Mass387.08
IUPAC Name4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(COc2ccc(Br)cc2F)CCN1C(=O)O
InChIInChI=1S/C17H23BrFNO3/c1-17(2,3)15-8-11(6-7-20(15)16(21)22)10-23-14-5-4-12(18)9-13(14)19/h4-5,9,11,15H,6-8,10H2,1-3H3,(H,21,22)
InChIKeySWHJVIJHWDTDNB-UHFFFAOYSA-N
XLogP4.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid (CID 139509699) is 4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1CC(COc2ccc(Br)cc2F)CCN1C(=O)O.
What is the InChIKey of 4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is SWHJVIJHWDTDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO3/c1-17(2,3)15-8-11(6-7-20(15)16(21)22)10-23-14-5-4-12(18)9-13(14)19/h4-5,9,11,15H,6-8,10H2,1-3H3,(H,21,22).
What are the key properties of 4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid?
4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 388.28 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139509699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).