1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid

C15H19ClFNO2 — CID 114851059

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(Cc2ccc(Cl)cc2F)C(C(=O)O)C1
InChIInChI=1S/C15H19ClFNO2/c1-2-10-5-6-18(14(7-10)15(19)20)9-11-3-4-12(16)8-13(11)17/h3-4,8,10,14H,2,5-7,9H2,1H3,(H,19,20)
InChIKeyDHXPTCUJUMCMMA-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.55
Rot. Bonds4

About 1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid

1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114851059) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
PubChem CID114851059
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(Cc2ccc(Cl)cc2F)C(C(=O)O)C1
InChIInChI=1S/C15H19ClFNO2/c1-2-10-5-6-18(14(7-10)15(19)20)9-11-3-4-12(16)8-13(11)17/h3-4,8,10,14H,2,5-7,9H2,1H3,(H,19,20)
InChIKeyDHXPTCUJUMCMMA-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431245
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114484692
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430650
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114430849
1-[(2,5-dichlorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426468
4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114431017
1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid
CID 114431593
(2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
CID 50955470
4-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114431427
(2S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 129381448
1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid
CID 114426986

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid (CID 114851059) is 1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(Cc2ccc(Cl)cc2F)C(C(=O)O)C1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is DHXPTCUJUMCMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-2-10-5-6-18(14(7-10)15(19)20)9-11-3-4-12(16)8-13(11)17/h3-4,8,10,14H,2,5-7,9H2,1H3,(H,19,20).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 299.77 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114851059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).