5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid

C12H10BrF3N2O2 — CID 114490010

IUPAC5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H10BrF3N2O2/c13-8-5-9(11(19)20)10(17-6-8)18-3-1-7(2-4-18)12(14,15)16/h1,5-6H,2-4H2,(H,19,20)
InChIKeyWCLAURFMIRQOLA-UHFFFAOYSA-N
MW351.12 g/mol
LogP3.24
Rot. Bonds2

About 5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid

5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid (PubChem CID 114490010) has the molecular formula C12H10BrF3N2O2 and a molecular weight of 351.12 g/mol. Its IUPAC name is 5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
PubChem CID114490010
Molecular FormulaC12H10BrF3N2O2
Molecular Weight351.12 g/mol
Exact Mass349.99
IUPAC Name5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H10BrF3N2O2/c13-8-5-9(11(19)20)10(17-6-8)18-3-1-7(2-4-18)12(14,15)16/h1,5-6H,2-4H2,(H,19,20)
InChIKeyWCLAURFMIRQOLA-UHFFFAOYSA-N
XLogP3.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
CID 114410182
1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
CID 114490048
[5-methyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methanol
CID 114490322
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 63005105
5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 107223341
3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazin-2-amine
CID 113338983
3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid
CID 114490783
1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 59334817
2-(azetidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 165493636
5-bromo-2-(4-carboxy-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168691534
4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
CID 114490275
(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107873192

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid (CID 114490010) is 5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cc(Br)cnc1N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is WCLAURFMIRQOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2/c13-8-5-9(11(19)20)10(17-6-8)18-3-1-7(2-4-18)12(14,15)16/h1,5-6H,2-4H2,(H,19,20).
What are the key properties of 5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid?
5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 351.12 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114490010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).