1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid

C16H21ClFNO2 — CID 65066796

IUPAC1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFNO2/c1-3-16(15(20)21)6-8-19(9-7-16)11(2)12-4-5-14(18)13(17)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21)
InChIKeyOHOFRDWOCYVLGJ-UHFFFAOYSA-N
MW313.80 g/mol
LogP4.12
Rot. Bonds4

About 1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid

1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 65066796) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID65066796
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFNO2/c1-3-16(15(20)21)6-8-19(9-7-16)11(2)12-4-5-14(18)13(17)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21)
InChIKeyOHOFRDWOCYVLGJ-UHFFFAOYSA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid (CID 65066796) is 1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(C)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is OHOFRDWOCYVLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-3-16(15(20)21)6-8-19(9-7-16)11(2)12-4-5-14(18)13(17)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21).
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid?
1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 313.80 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 65066796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).