1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid

C13H14F2N2O5 — CID 120963896

IUPAC1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1
InChIInChI=1S/C13H14F2N2O5/c14-13(15)22-11-7-9(1-2-10(11)17(20)21)16-5-3-8(4-6-16)12(18)19/h1-2,7-8,13H,3-6H2,(H,18,19)
InChIKeyCFYXLRMRYWGMDJ-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.50
Rot. Bonds5

About 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid

1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid (PubChem CID 120963896) has the molecular formula C13H14F2N2O5 and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
PubChem CID120963896
Molecular FormulaC13H14F2N2O5
Molecular Weight316.26 g/mol
Exact Mass316.09
IUPAC Name1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1
InChIInChI=1S/C13H14F2N2O5/c14-13(15)22-11-7-9(1-2-10(11)17(20)21)16-5-3-8(4-6-16)12(18)19/h1-2,7-8,13H,3-6H2,(H,18,19)
InChIKeyCFYXLRMRYWGMDJ-UHFFFAOYSA-N
XLogP2.50
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
CID 164568517
(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
CID 133321404
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396091
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine
CID 133318475
2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322988
(3aS,6aR)-2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063493
4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
CID 133458709
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
CID 133333712
4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133319969
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-(1H-imidazol-2-yl)piperidine
CID 133429001
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid (CID 120963896) is 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid?
The InChIKey is CFYXLRMRYWGMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O5/c14-13(15)22-11-7-9(1-2-10(11)17(20)21)16-5-3-8(4-6-16)12(18)19/h1-2,7-8,13H,3-6H2,(H,18,19).
What are the key properties of 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid?
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid has a molecular weight of 316.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 120963896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).