(3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

C13H14BrF3N2O2 — CID 146485947

IUPAC(3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H](Nc2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14BrF3N2O2/c14-9-4-8(13(15,16)17)5-11(6-9)18-10-2-1-3-19(7-10)12(20)21/h4-6,10,18H,1-3,7H2,(H,20,21)/t10-/m1/s1
InChIKeyJLJUPRXJFJBVEV-SNVBAGLBSA-N
MW367.17 g/mol
LogP4.02
Rot. Bonds2

About (3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

(3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (PubChem CID 146485947) has the molecular formula C13H14BrF3N2O2 and a molecular weight of 367.17 g/mol. Its IUPAC name is (3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
PubChem CID146485947
Molecular FormulaC13H14BrF3N2O2
Molecular Weight367.17 g/mol
Exact Mass366.02
IUPAC Name(3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H](Nc2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14BrF3N2O2/c14-9-4-8(13(15,16)17)5-11(6-9)18-10-2-1-3-19(7-10)12(20)21/h4-6,10,18H,1-3,7H2,(H,20,21)/t10-/m1/s1
InChIKeyJLJUPRXJFJBVEV-SNVBAGLBSA-N
XLogP4.02
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (CID 146485947) is (3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is O=C(O)N1CCC[C@@H](Nc2cc(Br)cc(C(F)(F)F)c2)C1.
What is the InChIKey of (3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The InChIKey is JLJUPRXJFJBVEV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2/c14-9-4-8(13(15,16)17)5-11(6-9)18-10-2-1-3-19(7-10)12(20)21/h4-6,10,18H,1-3,7H2,(H,20,21)/t10-/m1/s1.
What are the key properties of (3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
(3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid has a molecular weight of 367.17 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 146485947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).