3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide

C18H14F3NO4 — CID 19693088

IUPAC3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide
SMILESCC(O)(C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1CO2)C(F)(F)F
InChIInChI=1S/C18H14F3NO4/c1-17(25,18(19,20)21)16(24)22-11-6-7-14-13(8-11)15(23)12-5-3-2-4-10(12)9-26-14/h2-8,25H,9H2,1H3,(H,22,24)
InChIKeyMXBWDWSGWCMRES-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.06
Rot. Bonds2

About 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide

3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide (PubChem CID 19693088) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide
PubChem CID19693088
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide
SMILESCC(O)(C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1CO2)C(F)(F)F
InChIInChI=1S/C18H14F3NO4/c1-17(25,18(19,20)21)16(24)22-11-6-7-14-13(8-11)15(23)12-5-3-2-4-10(12)9-26-14/h2-8,25H,9H2,1H3,(H,22,24)
InChIKeyMXBWDWSGWCMRES-UHFFFAOYSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide (CID 19693088) is 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide is CC(O)(C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1CO2)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide?
The InChIKey is MXBWDWSGWCMRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4/c1-17(25,18(19,20)21)16(24)22-11-6-7-14-13(8-11)15(23)12-5-3-2-4-10(12)9-26-14/h2-8,25H,9H2,1H3,(H,22,24).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide?
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide has a molecular weight of 365.31 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide is sourced from PubChem (CID 19693088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).