5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide

C14H14BrClF3NO2 — CID 90554732

IUPAC5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(c1cc(Br)ccc1Cl)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C14H14BrClF3NO2/c15-9-1-2-12(16)11(7-9)13(21)20(8-14(17,18)19)10-3-5-22-6-4-10/h1-2,7,10H,3-6,8H2
InChIKeyWPVYBTFJCMLNQW-UHFFFAOYSA-N
MW400.62 g/mol
LogP4.29
Rot. Bonds3

About 5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide

5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 90554732) has the molecular formula C14H14BrClF3NO2 and a molecular weight of 400.62 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID90554732
Molecular FormulaC14H14BrClF3NO2
Molecular Weight400.62 g/mol
Exact Mass398.98
IUPAC Name5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(c1cc(Br)ccc1Cl)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C14H14BrClF3NO2/c15-9-1-2-12(16)11(7-9)13(21)20(8-14(17,18)19)10-3-5-22-6-4-10/h1-2,7,10H,3-6,8H2
InChIKeyWPVYBTFJCMLNQW-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.62
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide (CID 90554732) is 5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide is O=C(c1cc(Br)ccc1Cl)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of 5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is WPVYBTFJCMLNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClF3NO2/c15-9-1-2-12(16)11(7-9)13(21)20(8-14(17,18)19)10-3-5-22-6-4-10/h1-2,7,10H,3-6,8H2.
What are the key properties of 5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide?
5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 400.62 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 90554732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).