4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid

C14H8BrClF3NO3 — CID 155146077

IUPAC4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C14H8BrClF3NO3/c15-8-4-9(20-11(5-8)13(21)22)6-23-12-2-1-7(3-10(12)16)14(17,18)19/h1-5H,6H2,(H,21,22)
InChIKeyVZZWALQOKPULPK-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.79
Rot. Bonds4

About 4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid

4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid (PubChem CID 155146077) has the molecular formula C14H8BrClF3NO3 and a molecular weight of 410.57 g/mol. Its IUPAC name is 4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
PubChem CID155146077
Molecular FormulaC14H8BrClF3NO3
Molecular Weight410.57 g/mol
Exact Mass408.93
IUPAC Name4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C14H8BrClF3NO3/c15-8-4-9(20-11(5-8)13(21)22)6-23-12-2-1-7(3-10(12)16)14(17,18)19/h1-5H,6H2,(H,21,22)
InChIKeyVZZWALQOKPULPK-UHFFFAOYSA-N
XLogP4.79
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid (CID 155146077) is 4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid is O=C(O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
The InChIKey is VZZWALQOKPULPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClF3NO3/c15-8-4-9(20-11(5-8)13(21)22)6-23-12-2-1-7(3-10(12)16)14(17,18)19/h1-5H,6H2,(H,21,22).
What are the key properties of 4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid has a molecular weight of 410.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155146077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).