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

C10H7BrF5NO3 — CID 134663634

IUPAC2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(OC(F)(F)F)c(C(F)F)c1CBr
InChIInChI=1S/C10H7BrF5NO3/c11-2-5-4(1-6(18)19)3-17-9(7(5)8(12)13)20-10(14,15)16/h3,8H,1-2H2,(H,18,19)
InChIKeyYPSKBDVWIQESCI-UHFFFAOYSA-N
MW364.06 g/mol
LogP3.44
Rot. Bonds5

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

2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 134663634) has the molecular formula C10H7BrF5NO3 and a molecular weight of 364.06 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID134663634
Molecular FormulaC10H7BrF5NO3
Molecular Weight364.06 g/mol
Exact Mass362.95
IUPAC Name2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(OC(F)(F)F)c(C(F)F)c1CBr
InChIInChI=1S/C10H7BrF5NO3/c11-2-5-4(1-6(18)19)3-17-9(7(5)8(12)13)20-10(14,15)16/h3,8H,1-2H2,(H,18,19)
InChIKeyYPSKBDVWIQESCI-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 134663634) is 2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid is O=C(O)Cc1cnc(OC(F)(F)F)c(C(F)F)c1CBr.
What is the InChIKey of 2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is YPSKBDVWIQESCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF5NO3/c11-2-5-4(1-6(18)19)3-17-9(7(5)8(12)13)20-10(14,15)16/h3,8H,1-2H2,(H,18,19).
What are the key properties of 2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-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-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 134663634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).