4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate

C13H15F2N2O4- — CID 154072008

IUPAC4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate
SMILESNc1ccc(OC2CCN(C(=O)[O-])CC2)c(OC(F)F)c1
InChIInChI=1S/C13H16F2N2O4/c14-12(15)21-11-7-8(16)1-2-10(11)20-9-3-5-17(6-4-9)13(18)19/h1-2,7,9,12H,3-6,16H2,(H,18,19)/p-1
InChIKeyPOWNTSKIZITNIC-UHFFFAOYSA-M
MW301.27 g/mol
LogP1.06
Rot. Bonds4

About 4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate

4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate (PubChem CID 154072008) has the molecular formula C13H15F2N2O4- and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate
PubChem CID154072008
Molecular FormulaC13H15F2N2O4-
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate
SMILESNc1ccc(OC2CCN(C(=O)[O-])CC2)c(OC(F)F)c1
InChIInChI=1S/C13H16F2N2O4/c14-12(15)21-11-7-8(16)1-2-10(11)20-9-3-5-17(6-4-9)13(18)19/h1-2,7,9,12H,3-6,16H2,(H,18,19)/p-1
InChIKeyPOWNTSKIZITNIC-UHFFFAOYSA-M
XLogP1.06
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-amino-2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 165404119
5-amino-2-(difluoromethoxy)benzaldehyde
CID 143711565
tert-butyl 4-(4-amino-2-propan-2-ylphenoxy)piperidine-1-carboxylate
CID 18542592
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
5-amino-2-(4-oxocyclohexyl)oxybenzoic acid
CID 117096019
tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate
CID 142076376
1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one
CID 118824570
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
(4-aminopiperidin-1-yl)-[2-(difluoromethoxy)-4-fluorophenyl]methanone;hydrochloride
CID 119373762
5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
CID 117096026

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate?
The IUPAC name of 4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate (CID 154072008) is 4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for 4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for 4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate is Nc1ccc(OC2CCN(C(=O)[O-])CC2)c(OC(F)F)c1.
What is the InChIKey of 4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate?
The InChIKey is POWNTSKIZITNIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16F2N2O4/c14-12(15)21-11-7-8(16)1-2-10(11)20-9-3-5-17(6-4-9)13(18)19/h1-2,7,9,12H,3-6,16H2,(H,18,19)/p-1.
What are the key properties of 4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate?
4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate has a molecular weight of 301.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(difluoromethoxy)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 154072008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).