1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

C14H13F3N2O5 — CID 119166123

IUPAC1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H13F3N2O5/c15-14(16,17)9-1-2-10(11(7-9)19(23)24)12(20)18-5-3-8(4-6-18)13(21)22/h1-2,7-8H,3-6H2,(H,21,22)
InChIKeyGPKVGYGUOUQJOP-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.55
Rot. Bonds3

About 1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid (PubChem CID 119166123) has the molecular formula C14H13F3N2O5 and a molecular weight of 346.26 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
PubChem CID119166123
Molecular FormulaC14H13F3N2O5
Molecular Weight346.26 g/mol
Exact Mass346.08
IUPAC Name1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H13F3N2O5/c15-14(16,17)9-1-2-10(11(7-9)19(23)24)12(20)18-5-3-8(4-6-18)13(21)22/h1-2,7-8H,3-6H2,(H,21,22)
InChIKeyGPKVGYGUOUQJOP-UHFFFAOYSA-N
XLogP2.55
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.55
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

2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120655817
4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 153492769
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1321658
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 32756616
(4-tert-butyl-2-nitrophenyl)-morpholin-4-ylmethanone
CID 118370997
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349839
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 67600920

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid (CID 119166123) is 1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is GPKVGYGUOUQJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O5/c15-14(16,17)9-1-2-10(11(7-9)19(23)24)12(20)18-5-3-8(4-6-18)13(21)22/h1-2,7-8H,3-6H2,(H,21,22).
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 346.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119166123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).