N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide

C14H14BrF4NO2 — CID 168943352

IUPACN-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide
SMILESO=C(NC(c1ccc(F)c(Br)c1)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C14H14BrF4NO2/c15-10-7-9(1-2-11(10)16)12(14(17,18)19)20-13(21)8-3-5-22-6-4-8/h1-2,7-8,12H,3-6H2,(H,20,21)
InChIKeyKJYCTZBJCXHXGJ-UHFFFAOYSA-N
MW384.17 g/mol
LogP3.73
Rot. Bonds3

About N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide

N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide (PubChem CID 168943352) has the molecular formula C14H14BrF4NO2 and a molecular weight of 384.17 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide
PubChem CID168943352
Molecular FormulaC14H14BrF4NO2
Molecular Weight384.17 g/mol
Exact Mass383.01
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide
SMILESO=C(NC(c1ccc(F)c(Br)c1)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C14H14BrF4NO2/c15-10-7-9(1-2-11(10)16)12(14(17,18)19)20-13(21)8-3-5-22-6-4-8/h1-2,7-8,12H,3-6H2,(H,20,21)
InChIKeyKJYCTZBJCXHXGJ-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide (CID 168943352) is N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide is O=C(NC(c1ccc(F)c(Br)c1)C(F)(F)F)C1CCOCC1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide?
The InChIKey is KJYCTZBJCXHXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF4NO2/c15-10-7-9(1-2-11(10)16)12(14(17,18)19)20-13(21)8-3-5-22-6-4-8/h1-2,7-8,12H,3-6H2,(H,20,21).
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide?
N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide has a molecular weight of 384.17 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide is sourced from PubChem (CID 168943352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).