2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid

C10H6BrF6NO3 — CID 134663717

IUPAC2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(C(F)(F)F)c(CBr)c1OC(F)(F)F
InChIInChI=1S/C10H6BrF6NO3/c11-2-5-7(21-10(15,16)17)4(1-6(19)20)3-18-8(5)9(12,13)14/h3H,1-2H2,(H,19,20)
InChIKeyHUIWTPJKYGAOFH-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.52
Rot. Bonds4

About 2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid

2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 134663717) has the molecular formula C10H6BrF6NO3 and a molecular weight of 382.05 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
PubChem CID134663717
Molecular FormulaC10H6BrF6NO3
Molecular Weight382.05 g/mol
Exact Mass380.94
IUPAC Name2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(C(F)(F)F)c(CBr)c1OC(F)(F)F
InChIInChI=1S/C10H6BrF6NO3/c11-2-5-7(21-10(15,16)17)4(1-6(19)20)3-18-8(5)9(12,13)14/h3H,1-2H2,(H,19,20)
InChIKeyHUIWTPJKYGAOFH-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

2-[5-amino-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 133087681
2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134660623
2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682332
2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134663634
5-(bromomethyl)-4-methoxy-3-(trifluoromethoxy)-2-(trifluoromethyl)pyridine
CID 134660474
2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 134671599
4-(bromomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridin-3-ol
CID 134665598
methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665316
5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134672296
2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118811704
5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134670456
2-[6-(chloromethyl)-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134676110

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid (CID 134663717) is 2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid is O=C(O)Cc1cnc(C(F)(F)F)c(CBr)c1OC(F)(F)F.
What is the InChIKey of 2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is HUIWTPJKYGAOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF6NO3/c11-2-5-7(21-10(15,16)17)4(1-6(19)20)3-18-8(5)9(12,13)14/h3H,1-2H2,(H,19,20).
What are the key properties of 2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid?
2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(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-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 134663717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).