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

C14H17ClFNO2 — CID 106744665

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C14H17ClFNO2/c1-9-7-10(14(18)19)5-6-17(9)8-11-3-2-4-12(15)13(11)16/h2-4,9-10H,5-8H2,1H3,(H,18,19)
InChIKeySDZVQSIWHCWCIW-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.16
Rot. Bonds3

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

1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106744665) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106744665
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C14H17ClFNO2/c1-9-7-10(14(18)19)5-6-17(9)8-11-3-2-4-12(15)13(11)16/h2-4,9-10H,5-8H2,1H3,(H,18,19)
InChIKeySDZVQSIWHCWCIW-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (CID 106744665) is 1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1Cc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is SDZVQSIWHCWCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-9-7-10(14(18)19)5-6-17(9)8-11-3-2-4-12(15)13(11)16/h2-4,9-10H,5-8H2,1H3,(H,18,19).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106744665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).