3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid

C14H17BrFNO2 — CID 114078048

IUPAC3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1cc(F)ccc1Br)N1CCCCC1
InChIInChI=1S/C14H17BrFNO2/c15-12-5-4-10(16)8-11(12)13(9-14(18)19)17-6-2-1-3-7-17/h4-5,8,13H,1-3,6-7,9H2,(H,18,19)
InChIKeyTXHRBSSAAWYJRD-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.59
Rot. Bonds4

About 3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid

3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid (PubChem CID 114078048) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid
PubChem CID114078048
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1cc(F)ccc1Br)N1CCCCC1
InChIInChI=1S/C14H17BrFNO2/c15-12-5-4-10(16)8-11(12)13(9-14(18)19)17-6-2-1-3-7-17/h4-5,8,13H,1-3,6-7,9H2,(H,18,19)
InChIKeyTXHRBSSAAWYJRD-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-difluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527801
3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81440678
(3R)-3-(4-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 94690411
3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 106534415
3-(5-chloro-2-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 114866811
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
4-(2-bromo-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878755
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171288509
3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid
CID 64528307
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288510
ethyl 3-(2-bromo-5-chlorophenyl)-3-piperidin-1-ylpropanoate
CID 66157879

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid (CID 114078048) is 3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid is O=C(O)CC(c1cc(F)ccc1Br)N1CCCCC1.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid?
The InChIKey is TXHRBSSAAWYJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-12-5-4-10(16)8-11(12)13(9-14(18)19)17-6-2-1-3-7-17/h4-5,8,13H,1-3,6-7,9H2,(H,18,19).
What are the key properties of 3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid?
3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid has a molecular weight of 330.20 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 114078048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).