2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid

C9H5BrF5NO3 — CID 118849917

IUPAC2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(C(F)F)c(Br)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF5NO3/c10-6-3(8(11)12)2-16-4(1-5(17)18)7(6)19-9(13,14)15/h2,8H,1H2,(H,17,18)
InChIKeyHNOMKENBSBYMFP-UHFFFAOYSA-N
MW350.04 g/mol
LogP3.31
Rot. Bonds4

About 2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid

2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid (PubChem CID 118849917) has the molecular formula C9H5BrF5NO3 and a molecular weight of 350.04 g/mol. Its IUPAC name is 2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
PubChem CID118849917
Molecular FormulaC9H5BrF5NO3
Molecular Weight350.04 g/mol
Exact Mass348.94
IUPAC Name2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(C(F)F)c(Br)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF5NO3/c10-6-3(8(11)12)2-16-4(1-5(17)18)7(6)19-9(13,14)15/h2,8H,1H2,(H,17,18)
InChIKeyHNOMKENBSBYMFP-UHFFFAOYSA-N
XLogP3.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.04
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-3-chloro-5-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130108379
2-[3-(aminomethyl)-4-bromo-5-(difluoromethyl)-2-pyridinyl]acetic acid
CID 134667546
4-bromo-5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)pyridine
CID 118833826
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118827001
2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118804455
2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134660623
2-[3-bromo-4-chloro-5-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130108367
2-[4-bromo-3-cyano-5-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118805503
2-[5-hydroxy-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134659981
2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118842473
2-[6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118838270
2-[4-(difluoromethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118800590

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid (CID 118849917) is 2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid is O=C(O)Cc1ncc(C(F)F)c(Br)c1OC(F)(F)F.
What is the InChIKey of 2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The InChIKey is HNOMKENBSBYMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO3/c10-6-3(8(11)12)2-16-4(1-5(17)18)7(6)19-9(13,14)15/h2,8H,1H2,(H,17,18).
What are the key properties of 2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid has a molecular weight of 350.04 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid is sourced from PubChem (CID 118849917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).