1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid

C13H14Cl3NO2 — CID 82183313

IUPAC1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2c(Cl)ccc(Cl)c2Cl)CC1
InChIInChI=1S/C13H14Cl3NO2/c14-10-1-2-11(15)12(16)9(10)7-17-5-3-8(4-6-17)13(18)19/h1-2,8H,3-7H2,(H,18,19)
InChIKeyFXRRQONNHSDOPQ-UHFFFAOYSA-N
MW322.62 g/mol
LogP3.94
Rot. Bonds3

About 1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid

1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 82183313) has the molecular formula C13H14Cl3NO2 and a molecular weight of 322.62 g/mol. Its IUPAC name is 1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID82183313
Molecular FormulaC13H14Cl3NO2
Molecular Weight322.62 g/mol
Exact Mass321.01
IUPAC Name1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2c(Cl)ccc(Cl)c2Cl)CC1
InChIInChI=1S/C13H14Cl3NO2/c14-10-1-2-11(15)12(16)9(10)7-17-5-3-8(4-6-17)13(18)19/h1-2,8H,3-7H2,(H,18,19)
InChIKeyFXRRQONNHSDOPQ-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-4-carboxylic acid
CID 17494701
2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 82183336
1-[(2-chloropyrimidin-4-yl)methyl]piperidine-4-carboxylic acid
CID 71649628
1-[3-(2,5-dichlorophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 82073050
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 50896517
1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035787
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid (CID 82183313) is 1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2c(Cl)ccc(Cl)c2Cl)CC1.
What is the InChIKey of 1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is FXRRQONNHSDOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO2/c14-10-1-2-11(15)12(16)9(10)7-17-5-3-8(4-6-17)13(18)19/h1-2,8H,3-7H2,(H,18,19).
What are the key properties of 1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 322.62 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82183313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).