2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid

C14H17BrFNO2 — CID 79702644

IUPAC2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C14H17BrFNO2/c15-12-4-11(5-13(16)7-12)9-17-3-1-2-10(8-17)6-14(18)19/h4-5,7,10H,1-3,6,8-9H2,(H,18,19)
InChIKeyKKNOQCAXMOTKEN-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.27
Rot. Bonds4

About 2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid

2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid (PubChem CID 79702644) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid
PubChem CID79702644
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C14H17BrFNO2/c15-12-4-11(5-13(16)7-12)9-17-3-1-2-10(8-17)6-14(18)19/h4-5,7,10H,1-3,6,8-9H2,(H,18,19)
InChIKeyKKNOQCAXMOTKEN-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 79702647
[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine
CID 79706155
1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
CID 79708872
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673422
methyl (3S)-1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673936
2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde
CID 90017877
2-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 65060111
(3S)-1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 79673830
3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106589648
1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800664
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid
CID 65059942

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid (CID 79702644) is 2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(Cc2cc(F)cc(Br)c2)C1.
What is the InChIKey of 2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid?
The InChIKey is KKNOQCAXMOTKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-12-4-11(5-13(16)7-12)9-17-3-1-2-10(8-17)6-14(18)19/h4-5,7,10H,1-3,6,8-9H2,(H,18,19).
What are the key properties of 2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid?
2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid has a molecular weight of 330.20 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 79702644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).