3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid

C15H19BrFNO3 — CID 63903980

IUPAC3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C15H19BrFNO3/c16-14-9-12(17)2-1-11(14)10-18-6-3-13(4-7-18)21-8-5-15(19)20/h1-2,9,13H,3-8,10H2,(H,19,20)
InChIKeyIZCYXJQDYHJQPA-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.04
Rot. Bonds6

About 3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid

3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 63903980) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is 3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
PubChem CID63903980
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Name3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C15H19BrFNO3/c16-14-9-12(17)2-1-11(14)10-18-6-3-13(4-7-18)21-8-5-15(19)20/h1-2,9,13H,3-8,10H2,(H,19,20)
InChIKeyIZCYXJQDYHJQPA-UHFFFAOYSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63905518
3-[1-[(2-bromo-5-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 66157692
3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 114489078
3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 83233579
3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65065820
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903233
1-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 103501620
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65479275
3-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65065674
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82685282
1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922355

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid (CID 63903980) is 3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of 3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is IZCYXJQDYHJQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3/c16-14-9-12(17)2-1-11(14)10-18-6-3-13(4-7-18)21-8-5-15(19)20/h1-2,9,13H,3-8,10H2,(H,19,20).
What are the key properties of 3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 360.22 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63903980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).