4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid

C19H21ClFNO2 — CID 67658596

IUPAC4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC(F)(C2CCN(Cc3ccccc3Cl)CC2)C=C1
InChIInChI=1S/C19H21ClFNO2/c20-17-4-2-1-3-15(17)13-22-11-7-16(8-12-22)19(21)9-5-14(6-10-19)18(23)24/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,24)
InChIKeyABAFLXILEWIYIQ-UHFFFAOYSA-N
MW349.83 g/mol
LogP4.09
Rot. Bonds4

About 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid

4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 67658596) has the molecular formula C19H21ClFNO2 and a molecular weight of 349.83 g/mol. Its IUPAC name is 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid
PubChem CID67658596
Molecular FormulaC19H21ClFNO2
Molecular Weight349.83 g/mol
Exact Mass349.12
IUPAC Name4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC(F)(C2CCN(Cc3ccccc3Cl)CC2)C=C1
InChIInChI=1S/C19H21ClFNO2/c20-17-4-2-1-3-15(17)13-22-11-7-16(8-12-22)19(21)9-5-14(6-10-19)18(23)24/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,24)
InChIKeyABAFLXILEWIYIQ-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(2-chloro-6-fluorobenzyl)-4-piperidinecarboxylate
CID 723339
Ticlopidine-acetic acid
CID 53324400
1-(4-Chlorobenzyl)piperidine-4-carboxylic acid
CID 3159620
1-[(3-Chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 24904578
2-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid
CID 43397313
1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 89044555
[4-[[Benzyl-[(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
CID 142934240
Acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene
CID 143215668
Acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene
CID 143215674
Acetic acid;1-[(2-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene
CID 143215708
Acetic acid;1-[(3-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene
CID 143215772
Acetic acid;1-[1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]piperidine;trifluoromethylbenzene
CID 143215872

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid (CID 67658596) is 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid is O=C(O)C1C=CC(F)(C2CCN(Cc3ccccc3Cl)CC2)C=C1.
What is the InChIKey of 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is ABAFLXILEWIYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO2/c20-17-4-2-1-3-15(17)13-22-11-7-16(8-12-22)19(21)9-5-14(6-10-19)18(23)24/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,24).
What are the key properties of 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid?
4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 349.83 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-fluorocyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 67658596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).