1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid

C15H18Cl2FNO2 — CID 65065006

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C15H18Cl2FNO2/c1-9(10-7-13(18)12(17)8-11(10)16)19-5-3-15(2,4-6-19)14(20)21/h7-9H,3-6H2,1-2H3,(H,20,21)
InChIKeyWBNVWXZSWZZYKN-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.38
Rot. Bonds3

About 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 65065006) has the molecular formula C15H18Cl2FNO2 and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID65065006
Molecular FormulaC15H18Cl2FNO2
Molecular Weight334.22 g/mol
Exact Mass333.07
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C15H18Cl2FNO2/c1-9(10-7-13(18)12(17)8-11(10)16)19-5-3-15(2,4-6-19)14(20)21/h7-9H,3-6H2,1-2H3,(H,20,21)
InChIKeyWBNVWXZSWZZYKN-UHFFFAOYSA-N
XLogP4.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.38
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-Chlorobenzyl)piperidine-4-carboxylic acid
CID 3159620
1-[(3-Chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744665
(4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2,2-dimethylpiperidine-4-carboxylic acid
CID 121333412
(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 129082333
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 135170383
2-[1-[(2,4-Dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid
CID 142078741
1-[(3-Chloro-2-fluorophenyl)methyl]-2-ethylpiperidine-4-carboxylic acid
CID 166666757
1-(2-Chlorobenzyl)piperidine-4-carboxylic acid
CID 3159619
1-[(3-Chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3314380
1-[(3-Chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3318377
1-[(4-Chlorophenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3477520
1-[(2,4-Dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3479360

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid (CID 65065006) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid is CC(c1cc(F)c(Cl)cc1Cl)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is WBNVWXZSWZZYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2FNO2/c1-9(10-7-13(18)12(17)8-11(10)16)19-5-3-15(2,4-6-19)14(20)21/h7-9H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 334.22 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 65065006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).