2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide

C21H17BrF3NO3 — CID 143972537

IUPAC2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide
SMILESC=CC(=CC)NC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C21H17BrF3NO3/c1-3-12(4-2)26-18(27)11-29-13-9-16-19(17(22)10-13)14-7-5-6-8-15(14)20(16,28)21(23,24)25/h3-10,28H,1,11H2,2H3,(H,26,27)
InChIKeyVOHNSEPCQWUQQY-UHFFFAOYSA-N
MW468.27 g/mol
LogP4.81
Rot. Bonds5

About 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide

2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide (PubChem CID 143972537) has the molecular formula C21H17BrF3NO3 and a molecular weight of 468.27 g/mol. Its IUPAC name is 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide.

Molecular Properties

Compound Name2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide
PubChem CID143972537
Molecular FormulaC21H17BrF3NO3
Molecular Weight468.27 g/mol
Exact Mass467.03
IUPAC Name2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide
SMILESC=CC(=CC)NC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C21H17BrF3NO3/c1-3-12(4-2)26-18(27)11-29-13-9-16-19(17(22)10-13)14-7-5-6-8-15(14)20(16,28)21(23,24)25/h3-10,28H,1,11H2,2H3,(H,26,27)
InChIKeyVOHNSEPCQWUQQY-UHFFFAOYSA-N
XLogP4.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Azetidin-1-yl)-2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
CID 59492621
2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-methylacetamide
CID 59492672
1-[4-Bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one
CID 159298887
4-Bromo-2-[2-hydroxy-2-(methylamino)ethoxy]-9-(trifluoromethyl)fluoren-9-ol
CID 164171762

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide?
The IUPAC name of 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide (CID 143972537) is 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide.
What is the SMILES notation for 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide?
The canonical SMILES for 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide is C=CC(=CC)NC(=O)COc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide?
The InChIKey is VOHNSEPCQWUQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3NO3/c1-3-12(4-2)26-18(27)11-29-13-9-16-19(17(22)10-13)14-7-5-6-8-15(14)20(16,28)21(23,24)25/h3-10,28H,1,11H2,2H3,(H,26,27).
What are the key properties of 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide?
2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide has a molecular weight of 468.27 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-penta-1,3-dien-3-ylacetamide is sourced from PubChem (CID 143972537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).