3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate

C22H22F2N2O6 — CID 87570214

IUPAC3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C(C)(F)F)cc2)C[N+](C(=O)[O-])(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H22F2N2O6/c1-22(23,24)17-5-3-14(4-6-17)15-11-16(20(27)32-2)13-26(12-15,21(28)29)19-9-7-18(8-10-19)25(30)31/h3-10,15-16H,11-13H2,1-2H3
InChIKeyOWVUVGCTCIQNSH-UHFFFAOYSA-N
MW448.42 g/mol
LogP3.33
Rot. Bonds5

About 3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate

3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate (PubChem CID 87570214) has the molecular formula C22H22F2N2O6 and a molecular weight of 448.42 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate
PubChem CID87570214
Molecular FormulaC22H22F2N2O6
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C(C)(F)F)cc2)C[N+](C(=O)[O-])(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H22F2N2O6/c1-22(23,24)17-5-3-14(4-6-17)15-11-16(20(27)32-2)13-26(12-15,21(28)29)19-9-7-18(8-10-19)25(30)31/h3-10,15-16H,11-13H2,1-2H3
InChIKeyOWVUVGCTCIQNSH-UHFFFAOYSA-N
XLogP3.33
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid
CID 90983652
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate
CID 58116542
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 138376934
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid
CID 87262229
methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate
CID 11118640
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
CID 177164602
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate?
The IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate (CID 87570214) is 3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate.
What is the SMILES notation for 3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate?
The canonical SMILES for 3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate is COC(=O)C1CC(c2ccc(C(C)(F)F)cc2)C[N+](C(=O)[O-])(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate?
The InChIKey is OWVUVGCTCIQNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O6/c1-22(23,24)17-5-3-14(4-6-17)15-11-16(20(27)32-2)13-26(12-15,21(28)29)19-9-7-18(8-10-19)25(30)31/h3-10,15-16H,11-13H2,1-2H3.
What are the key properties of 3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate?
3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate has a molecular weight of 448.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethyl)phenyl]-5-methoxycarbonyl-1-(4-nitrophenyl)piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 87570214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).