2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid

C9H6BrF4NO3 — CID 118855097

IUPAC2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(F)c(CBr)nc1OC(F)(F)F
InChIInChI=1S/C9H6BrF4NO3/c10-3-6-5(11)1-4(2-7(16)17)8(15-6)18-9(12,13)14/h1H,2-3H2,(H,16,17)
InChIKeyUCRCAIYSRVYEBW-UHFFFAOYSA-N
MW332.05 g/mol
LogP2.64
Rot. Bonds4

About 2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid

2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 118855097) has the molecular formula C9H6BrF4NO3 and a molecular weight of 332.05 g/mol. Its IUPAC name is 2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID118855097
Molecular FormulaC9H6BrF4NO3
Molecular Weight332.05 g/mol
Exact Mass330.95
IUPAC Name2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(F)c(CBr)nc1OC(F)(F)F
InChIInChI=1S/C9H6BrF4NO3/c10-3-6-5(11)1-4(2-7(16)17)8(15-6)18-9(12,13)14/h1H,2-3H2,(H,16,17)
InChIKeyUCRCAIYSRVYEBW-UHFFFAOYSA-N
XLogP2.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.05
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134665410
2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134672483
5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679397
2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134659895
5-(bromomethyl)-3-fluoro-6-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 130110887
2-[5-hydroxy-3-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134680320
2-[6-(bromomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118838119
2-[5-methoxy-6-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134679126
2-[3-fluoro-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134659573
2-[6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118838270
2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134663634
2-[5-fluoro-4-(fluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134677319

Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 118855097) is 2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid is O=C(O)Cc1cc(F)c(CBr)nc1OC(F)(F)F.
What is the InChIKey of 2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is UCRCAIYSRVYEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF4NO3/c10-3-6-5(11)1-4(2-7(16)17)8(15-6)18-9(12,13)14/h1H,2-3H2,(H,16,17).
What are the key properties of 2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid has a molecular weight of 332.05 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 118855097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).