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

C10H7BrF5NO3 — CID 134673140

IUPAC2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(C(F)F)cc(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H7BrF5NO3/c11-3-4-5(2-8(18)19)17-6(9(12)13)1-7(4)20-10(14,15)16/h1,9H,2-3H2,(H,18,19)
InChIKeyUCCHATFSVHJRJD-UHFFFAOYSA-N
MW364.06 g/mol
LogP3.44
Rot. Bonds5

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

2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid (PubChem CID 134673140) has the molecular formula C10H7BrF5NO3 and a molecular weight of 364.06 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
PubChem CID134673140
Molecular FormulaC10H7BrF5NO3
Molecular Weight364.06 g/mol
Exact Mass362.95
IUPAC Name2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(C(F)F)cc(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H7BrF5NO3/c11-3-4-5(2-8(18)19)17-6(9(12)13)1-7(4)20-10(14,15)16/h1,9H,2-3H2,(H,18,19)
InChIKeyUCCHATFSVHJRJD-UHFFFAOYSA-N
XLogP3.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.06
LogP ≤ 53.44
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-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134661435
2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670201
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134671001
2-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carbonyl chloride
CID 134662813
2-[2-cyano-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 119014377
2-[6-(bromomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118838119
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
2-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118836960
2-[2-(aminomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 118820188
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130075453
2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130070474

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid (CID 134673140) is 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid is O=C(O)Cc1nc(C(F)F)cc(OC(F)(F)F)c1CBr.
What is the InChIKey of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The InChIKey is UCCHATFSVHJRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF5NO3/c11-3-4-5(2-8(18)19)17-6(9(12)13)1-7(4)20-10(14,15)16/h1,9H,2-3H2,(H,18,19).
What are the key properties of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid has a molecular weight of 364.06 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid is sourced from PubChem (CID 134673140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).