4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide

C13H8BrF3N2O2 — CID 104778965

IUPAC4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(Oc2ccncc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H8BrF3N2O2/c14-9-6-19-4-3-11(9)21-10-2-1-7(12(18)20)5-8(10)13(15,16)17/h1-6H,(H2,18,20)
InChIKeyLIDMRVIYLJKBAP-UHFFFAOYSA-N
MW361.12 g/mol
LogP3.75
Rot. Bonds3

About 4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide

4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide (PubChem CID 104778965) has the molecular formula C13H8BrF3N2O2 and a molecular weight of 361.12 g/mol. Its IUPAC name is 4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide
PubChem CID104778965
Molecular FormulaC13H8BrF3N2O2
Molecular Weight361.12 g/mol
Exact Mass359.97
IUPAC Name4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(Oc2ccncc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H8BrF3N2O2/c14-9-6-19-4-3-11(9)21-10-2-1-7(12(18)20)5-8(10)13(15,16)17/h1-6H,(H2,18,20)
InChIKeyLIDMRVIYLJKBAP-UHFFFAOYSA-N
XLogP3.75
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide (CID 104778965) is 4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide is NC(=O)c1ccc(Oc2ccncc2Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide?
The InChIKey is LIDMRVIYLJKBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O2/c14-9-6-19-4-3-11(9)21-10-2-1-7(12(18)20)5-8(10)13(15,16)17/h1-6H,(H2,18,20).
What are the key properties of 4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide?
4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide has a molecular weight of 361.12 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 104778965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).