4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

C13H13ClF3N3O4 — CID 123421873

IUPAC4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13ClF3N3O4/c14-9-6-10(11(20(23)24)5-8(9)13(15,16)17)18-7-1-3-19(4-2-7)12(21)22/h5-7,18H,1-4H2,(H,21,22)
InChIKeySVPDHRVJRMCDTC-UHFFFAOYSA-N
MW367.71 g/mol
LogP3.82
Rot. Bonds3

About 4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (PubChem CID 123421873) has the molecular formula C13H13ClF3N3O4 and a molecular weight of 367.71 g/mol. Its IUPAC name is 4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
PubChem CID123421873
Molecular FormulaC13H13ClF3N3O4
Molecular Weight367.71 g/mol
Exact Mass367.05
IUPAC Name4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13ClF3N3O4/c14-9-6-10(11(20(23)24)5-8(9)13(15,16)17)18-7-1-3-19(4-2-7)12(21)22/h5-7,18H,1-4H2,(H,21,22)
InChIKeySVPDHRVJRMCDTC-UHFFFAOYSA-N
XLogP3.82
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.71
LogP ≤ 53.82
H-Bond Donors ≤ 52
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'}

Analyze 4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 133365751
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 155272623
N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine
CID 151585241
4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid
CID 154170609
2-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclopentyl]ethanol
CID 133496347
(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
CID 155341692
2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 69128152
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
(3S)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114084
(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114085
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (CID 123421873) is 4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is O=C(O)N1CCC(Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The InChIKey is SVPDHRVJRMCDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O4/c14-9-6-10(11(20(23)24)5-8(9)13(15,16)17)18-7-1-3-19(4-2-7)12(21)22/h5-7,18H,1-4H2,(H,21,22).
What are the key properties of 4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid has a molecular weight of 367.71 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 123421873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).