1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid

C16H21ClFNO2 — CID 65064671

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H21ClFNO2/c1-2-5-16(15(20)21)6-8-19(9-7-16)11-12-3-4-13(17)14(18)10-12/h3-4,10H,2,5-9,11H2,1H3,(H,20,21)
InChIKeyXRFFCNCSVBCIQA-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.95
Rot. Bonds5

About 1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid

1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 65064671) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID65064671
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H21ClFNO2/c1-2-5-16(15(20)21)6-8-19(9-7-16)11-12-3-4-13(17)14(18)10-12/h3-4,10H,2,5-9,11H2,1H3,(H,20,21)
InChIKeyXRFFCNCSVBCIQA-UHFFFAOYSA-N
XLogP3.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid (CID 65064671) is 1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is XRFFCNCSVBCIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-2-5-16(15(20)21)6-8-19(9-7-16)11-12-3-4-13(17)14(18)10-12/h3-4,10H,2,5-9,11H2,1H3,(H,20,21).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid?
1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 313.80 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 65064671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).