5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid

C9H7BrF3NO3 — CID 151579485

IUPAC5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(COCC(F)(F)F)c(Br)c1
InChIInChI=1S/C9H7BrF3NO3/c10-6-1-5(8(15)16)2-14-7(6)3-17-4-9(11,12)13/h1-2H,3-4H2,(H,15,16)
InChIKeyQGEDQPDCPKYUPK-UHFFFAOYSA-N
MW314.06 g/mol
LogP2.62
Rot. Bonds4

About 5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid

5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid (PubChem CID 151579485) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is 5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid
PubChem CID151579485
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Name5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(COCC(F)(F)F)c(Br)c1
InChIInChI=1S/C9H7BrF3NO3/c10-6-1-5(8(15)16)2-14-7(6)3-17-4-9(11,12)13/h1-2H,3-4H2,(H,15,16)
InChIKeyQGEDQPDCPKYUPK-UHFFFAOYSA-N
XLogP2.62
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
Diethyl 2,5-pyridinedicarboxylate
CID 254728
Ethyl 5-bromopyridine-3-carboxylate
CID 140785
6-Hydroxymethyl-nicotinic acid methyl ester
CID 789414
6-(Trifluoromethyl)nicotinic acid
CID 2777551
6-(Methoxycarbonyl)pyridine-3-carboxylic acid
CID 579631
5-(Ethoxycarbonyl)pyridine-2-carboxylic acid
CID 592087
6-(Hydroxymethyl)pyridine-3-carboxylic acid
CID 14722130
Methyl 6-(difluoromethyl)pyridine-3-carboxylate
CID 83854590
Methyl 6-(trifluoromethyl)nicotinate
CID 2775647
5-Bromo-2-trifluoromethyl-3-pyridinecarboxylic acid
CID 10945498
6-Bromomethyl-nicotinic acid methyl ester
CID 12752237

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid (CID 151579485) is 5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid is O=C(O)c1cnc(COCC(F)(F)F)c(Br)c1.
What is the InChIKey of 5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid?
The InChIKey is QGEDQPDCPKYUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c10-6-1-5(8(15)16)2-14-7(6)3-17-4-9(11,12)13/h1-2H,3-4H2,(H,15,16).
What are the key properties of 5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid?
5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid has a molecular weight of 314.06 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 151579485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).