2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid

C14H17BrClNO2 — CID 83240966

IUPAC2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H17BrClNO2/c15-12-7-10(4-5-13(12)16)9-17-6-2-1-3-11(17)8-14(18)19/h4-5,7,11H,1-3,6,8-9H2,(H,18,19)
InChIKeyQSHLBQJWABOEJA-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.93
Rot. Bonds4

About 2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid

2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid (PubChem CID 83240966) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is 2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
PubChem CID83240966
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H17BrClNO2/c15-12-7-10(4-5-13(12)16)9-17-6-2-1-3-11(17)8-14(18)19/h4-5,7,11H,1-3,6,8-9H2,(H,18,19)
InChIKeyQSHLBQJWABOEJA-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899444
2-[4-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83233588
2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]ethanamine
CID 83230799
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
2-[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370725
2-[1-[(4,5-dibromofuran-2-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 65067715
2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 82183336
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 106818951
2-[1-(quinolin-6-ylmethyl)piperidin-2-yl]acetic acid
CID 61010277
[1-[(4-bromo-3-chlorophenyl)methyl]piperidin-2-yl]methanamine
CID 114077036
2-[1-[(5-methylfuran-2-yl)methyl]piperidin-2-yl]acetic acid
CID 54899724
(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid
CID 135387982

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid (CID 83240966) is 2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid is O=C(O)CC1CCCCN1Cc1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid?
The InChIKey is QSHLBQJWABOEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c15-12-7-10(4-5-13(12)16)9-17-6-2-1-3-11(17)8-14(18)19/h4-5,7,11H,1-3,6,8-9H2,(H,18,19).
What are the key properties of 2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid?
2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid has a molecular weight of 346.65 g/mol, XLogP of 3.93, 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-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 83240966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).