2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

C13H15BrF3N3O2 — CID 150810569

IUPAC2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESNc1cc(C(F)(F)F)c(Br)cc1NC1CCCCN1C(=O)O
InChIInChI=1S/C13H15BrF3N3O2/c14-8-6-10(9(18)5-7(8)13(15,16)17)19-11-3-1-2-4-20(11)12(21)22/h5-6,11,19H,1-4,18H2,(H,21,22)
InChIKeyKHULSMZQSQIYMR-UHFFFAOYSA-N
MW382.18 g/mol
LogP3.95
Rot. Bonds2

About 2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (PubChem CID 150810569) has the molecular formula C13H15BrF3N3O2 and a molecular weight of 382.18 g/mol. Its IUPAC name is 2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
PubChem CID150810569
Molecular FormulaC13H15BrF3N3O2
Molecular Weight382.18 g/mol
Exact Mass381.03
IUPAC Name2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESNc1cc(C(F)(F)F)c(Br)cc1NC1CCCCN1C(=O)O
InChIInChI=1S/C13H15BrF3N3O2/c14-8-6-10(9(18)5-7(8)13(15,16)17)19-11-3-1-2-4-20(11)12(21)22/h5-6,11,19H,1-4,18H2,(H,21,22)
InChIKeyKHULSMZQSQIYMR-UHFFFAOYSA-N
XLogP3.95
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,1-Dimethylethyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-2,3-dihydro-1H-benzimidazol-1-yl]-1-piperidinecarboxylate
CID 59850168
1,1-Dimethylethyl 4-{[2-amino-5-bromo-4-(trifluoromethyl)phenyl]amino}-1-piperidinecarboxylate
CID 59850178
6-bromo-1-(4-piperidinyl)-5-(trifluoromethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 59850200
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide
CID 66817813
6-Bromo-1-(4-piperidinyl)-5-(trifluoromethyl)-1,3-dihydro-2H-benzimidazol-2-one hydrochloride
CID 69128669
2-Methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 69128836
2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate
CID 69128939
4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
CID 90764601
(3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146485947
2-[5-Bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 150056329
4-Bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline
CID 150320919
(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 155272623

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The IUPAC name of 2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (CID 150810569) is 2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is Nc1cc(C(F)(F)F)c(Br)cc1NC1CCCCN1C(=O)O.
What is the InChIKey of 2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The InChIKey is KHULSMZQSQIYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N3O2/c14-8-6-10(9(18)5-7(8)13(15,16)17)19-11-3-1-2-4-20(11)12(21)22/h5-6,11,19H,1-4,18H2,(H,21,22).
What are the key properties of 2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid has a molecular weight of 382.18 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 150810569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).