4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid

C14H18F2N2O3 — CID 106702362

IUPAC4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)(c2cc(OC(F)F)ccc2N)CC1
InChIInChI=1S/C14H18F2N2O3/c1-18-6-4-14(5-7-18,12(19)20)10-8-9(21-13(15)16)2-3-11(10)17/h2-3,8,13H,4-7,17H2,1H3,(H,19,20)
InChIKeyJAXBHJPQGMRIBD-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.92
Rot. Bonds4

About 4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid

4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid (PubChem CID 106702362) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid
PubChem CID106702362
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)(c2cc(OC(F)F)ccc2N)CC1
InChIInChI=1S/C14H18F2N2O3/c1-18-6-4-14(5-7-18,12(19)20)10-8-9(21-13(15)16)2-3-11(10)17/h2-3,8,13H,4-7,17H2,1H3,(H,19,20)
InChIKeyJAXBHJPQGMRIBD-UHFFFAOYSA-N
XLogP1.92
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid?
The IUPAC name of 4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid (CID 106702362) is 4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid is CN1CCC(C(=O)O)(c2cc(OC(F)F)ccc2N)CC1.
What is the InChIKey of 4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid?
The InChIKey is JAXBHJPQGMRIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-18-6-4-14(5-7-18,12(19)20)10-8-9(21-13(15)16)2-3-11(10)17/h2-3,8,13H,4-7,17H2,1H3,(H,19,20).
What are the key properties of 4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid?
4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106702362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).