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

C13H13F3N2O4 — CID 2769970

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)9-1-2-10(11(7-9)18(21)22)17-5-3-8(4-6-17)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyXBGKHDVIWHAVTQ-UHFFFAOYSA-N
MW318.25 g/mol
LogP2.91
Rot. Bonds3

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

1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 2769970) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID2769970
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)9-1-2-10(11(7-9)18(21)22)17-5-3-8(4-6-17)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyXBGKHDVIWHAVTQ-UHFFFAOYSA-N
XLogP2.91
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.91
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-[4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazino]-1-ethanol
CID 2775795
1-(2-nitrophenyl)piperidine-4-carboxylic Acid
CID 4868411
(S)-3-Methyl-2-(2-nitro-4-trifluoromethyl-phenylamino)-butyric acid
CID 16682162
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine
CID 2775751
1-(2,4-Dinitrophenyl)piperidine-4-carboxylic acid
CID 3132792
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidin-3-ol
CID 2953189
1-{4-Nitro-2-trifluoromethyl-5-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-phenyl}-piperidine-4-carboxylic acid
CID 44378087
N-[2-nitro-4-(trifluoromethyl)phenyl]valine
CID 3374818
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 2883112
3-{[2-Nitro-4-(trifluoromethyl)phenyl]amino}propanoic acid
CID 2764344
1-[2,6-Dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 2774297
Methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 2775366

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 2769970) is 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is XBGKHDVIWHAVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c14-13(15,16)9-1-2-10(11(7-9)18(21)22)17-5-3-8(4-6-17)12(19)20/h1-2,7-8H,3-6H2,(H,19,20).
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 2.91, 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)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2769970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).