1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid

C16H21ClFNO2 — CID 63140894

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H21ClFNO2/c1-2-6-16(15(20)21)7-3-8-19(11-16)10-12-4-5-13(18)9-14(12)17/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,20,21)
InChIKeyGMDHPJNNOPRQRC-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.95
Rot. Bonds5

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid

1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 63140894) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID63140894
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H21ClFNO2/c1-2-6-16(15(20)21)7-3-8-19(11-16)10-12-4-5-13(18)9-14(12)17/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,20,21)
InChIKeyGMDHPJNNOPRQRC-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-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid (CID 63140894) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is GMDHPJNNOPRQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-2-6-16(15(20)21)7-3-8-19(11-16)10-12-4-5-13(18)9-14(12)17/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,20,21).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
1-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-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-[(2-chloro-4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63140894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).