1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C14H15F4N3O3 — CID 133326877

IUPAC1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN(c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H15F4N3O3/c15-10-4-1-5-11(12(10)21(23)24)20-6-2-3-9(7-20)13(22)19-8-14(16,17)18/h1,4-5,9H,2-3,6-8H2,(H,19,22)
InChIKeyDCQBPNGRJZECFR-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.63
Rot. Bonds4

About 1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 133326877) has the molecular formula C14H15F4N3O3 and a molecular weight of 349.28 g/mol. Its IUPAC name is 1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID133326877
Molecular FormulaC14H15F4N3O3
Molecular Weight349.28 g/mol
Exact Mass349.10
IUPAC Name1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN(c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H15F4N3O3/c15-10-4-1-5-11(12(10)21(23)24)20-6-2-3-9(7-20)13(22)19-8-14(16,17)18/h1,4-5,9H,2-3,6-8H2,(H,19,22)
InChIKeyDCQBPNGRJZECFR-UHFFFAOYSA-N
XLogP2.63
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133414224
1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133341208
1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331690
(3R)-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 100626150
1-(3-methyl-5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326898
1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331698
(2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95625612
tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate
CID 174633578
1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326947
(3R)-1-[(3-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94819145
1-(2-ethylquinolin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133402580
methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate
CID 115538389

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 133326877) is 1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is O=C(NCC(F)(F)F)C1CCCN(c2cccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is DCQBPNGRJZECFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N3O3/c15-10-4-1-5-11(12(10)21(23)24)20-6-2-3-9(7-20)13(22)19-8-14(16,17)18/h1,4-5,9H,2-3,6-8H2,(H,19,22).
What are the key properties of 1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 349.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 133326877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).