1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate

C11H14BrF3NO4P — CID 140659998

IUPAC1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate
SMILESCCOP(=O)(OC)OC(C)c1ncc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H14BrF3NO4P/c1-4-19-21(17,18-3)20-7(2)10-9(12)5-8(6-16-10)11(13,14)15/h5-7H,4H2,1-3H3
InChIKeyNIYWANFDZCCUQL-UHFFFAOYSA-N
MW392.11 g/mol
LogP4.73
Rot. Bonds6

About 1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate

1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate (PubChem CID 140659998) has the molecular formula C11H14BrF3NO4P and a molecular weight of 392.11 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate
PubChem CID140659998
Molecular FormulaC11H14BrF3NO4P
Molecular Weight392.11 g/mol
Exact Mass390.98
IUPAC Name1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate
SMILESCCOP(=O)(OC)OC(C)c1ncc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H14BrF3NO4P/c1-4-19-21(17,18-3)20-7(2)10-9(12)5-8(6-16-10)11(13,14)15/h5-7H,4H2,1-3H3
InChIKeyNIYWANFDZCCUQL-UHFFFAOYSA-N
XLogP4.73
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.11
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate (CID 140659998) is 1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate is CCOP(=O)(OC)OC(C)c1ncc(C(F)(F)F)cc1Br.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate?
The InChIKey is NIYWANFDZCCUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3NO4P/c1-4-19-21(17,18-3)20-7(2)10-9(12)5-8(6-16-10)11(13,14)15/h5-7H,4H2,1-3H3.
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate?
1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate has a molecular weight of 392.11 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethyl ethyl methyl phosphate is sourced from PubChem (CID 140659998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).