1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid

C10H8BrF3N2O2 — CID 122064396

IUPAC1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(Br)c(C(F)(F)F)n2)C1
InChIInChI=1S/C10H8BrF3N2O2/c11-6-1-2-7(15-8(6)10(12,13)14)16-3-5(4-16)9(17)18/h1-2,5H,3-4H2,(H,17,18)
InChIKeyKJPPOPHEHINYHT-UHFFFAOYSA-N
MW325.08 g/mol
LogP2.38
Rot. Bonds2

About 1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid

1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid (PubChem CID 122064396) has the molecular formula C10H8BrF3N2O2 and a molecular weight of 325.08 g/mol. Its IUPAC name is 1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid
PubChem CID122064396
Molecular FormulaC10H8BrF3N2O2
Molecular Weight325.08 g/mol
Exact Mass323.97
IUPAC Name1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(Br)c(C(F)(F)F)n2)C1
InChIInChI=1S/C10H8BrF3N2O2/c11-6-1-2-7(15-8(6)10(12,13)14)16-3-5(4-16)9(17)18/h1-2,5H,3-4H2,(H,17,18)
InChIKeyKJPPOPHEHINYHT-UHFFFAOYSA-N
XLogP2.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122059652
1-(5-bromo-6-methyl-2-pyridinyl)piperidine-3-carboxylic acid
CID 120964839
4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 168657860
ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 129078747
methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 154635467
1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid
CID 107304347
1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 122064404
(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064088
1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 21003304
1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 102549339
N-(2,2-difluoroethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxamide
CID 175648194
1-tritylazetidine-3-carboxylic acid
CID 53445406

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid (CID 122064396) is 1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2ccc(Br)c(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid?
The InChIKey is KJPPOPHEHINYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O2/c11-6-1-2-7(15-8(6)10(12,13)14)16-3-5(4-16)9(17)18/h1-2,5H,3-4H2,(H,17,18).
What are the key properties of 1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid?
1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid has a molecular weight of 325.08 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122064396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).