1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid

C15H19ClFNO2 — CID 114866947

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H19ClFNO2/c1-2-15(14(19)20)5-7-18(8-6-15)10-11-9-12(16)3-4-13(11)17/h3-4,9H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyDDGIHKJMOVNRLT-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.56
Rot. Bonds4

About 1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid

1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 114866947) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID114866947
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H19ClFNO2/c1-2-15(14(19)20)5-7-18(8-6-15)10-11-9-12(16)3-4-13(11)17/h3-4,9H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyDDGIHKJMOVNRLT-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 114866930
4-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 63126703
1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63289555
1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 66155501
(4R)-8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97188485
1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylazetidin-3-ol
CID 103049527
1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114322212
1-[(2-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126554
1-[(4-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126776
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65064671
1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 65066796

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid (CID 114866947) is 1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(Cc2cc(Cl)ccc2F)CC1.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is DDGIHKJMOVNRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-2-15(14(19)20)5-7-18(8-6-15)10-11-9-12(16)3-4-13(11)17/h3-4,9H,2,5-8,10H2,1H3,(H,19,20).
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 299.77 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 114866947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).