2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid

C10H6BrF6NO3 — CID 134671599

IUPAC2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CBr)cc(OC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C10H6BrF6NO3/c11-3-4-1-6(21-10(15,16)17)18-8(9(12,13)14)5(4)2-7(19)20/h1H,2-3H2,(H,19,20)
InChIKeyVUAYOVXXBBUDER-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.52
Rot. Bonds4

About 2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid

2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 134671599) has the molecular formula C10H6BrF6NO3 and a molecular weight of 382.05 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid
PubChem CID134671599
Molecular FormulaC10H6BrF6NO3
Molecular Weight382.05 g/mol
Exact Mass380.94
IUPAC Name2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CBr)cc(OC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C10H6BrF6NO3/c11-3-4-1-6(21-10(15,16)17)18-8(9(12,13)14)5(4)2-7(19)20/h1H,2-3H2,(H,19,20)
InChIKeyVUAYOVXXBBUDER-UHFFFAOYSA-N
XLogP3.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 53.52
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

[3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]methanol
CID 134679011
[3-(aminomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]methanol
CID 134670747
ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667861
3-(aminomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridin-4-amine
CID 118823698
2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 134663717
methyl 2-[3-fluoro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 134664855
[4-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]methanol
CID 134668935
2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 118815703
4-(bromomethyl)-6-methoxy-3-(trifluoromethoxy)-2-(trifluoromethyl)pyridine
CID 134671271
methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134678483
3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134665192
4-(aminomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridin-3-amine
CID 133086394

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid (CID 134671599) is 2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid is O=C(O)Cc1c(CBr)cc(OC(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is VUAYOVXXBBUDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF6NO3/c11-3-4-1-6(21-10(15,16)17)18-8(9(12,13)14)5(4)2-7(19)20/h1H,2-3H2,(H,19,20).
What are the key properties of 2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid?
2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 382.05 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 134671599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).