methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C26H25BrF3NO2 — CID 163263068

About methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163263068) has the molecular formula C26H25BrF3NO2 and a molecular weight of 520.39 g/mol. Its IUPAC name is methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• PubChem CID: 163263068
• Molecular Formula: C26H25BrF3NO2
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.10
• IUPAC Name: methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCCC(Br)=C2c1ccc(C=C2CN(CCC(F)(F)F)C2)cc1
• InChI: InChI=1S/C26H25BrF3NO2/c1-33-25(32)21-9-10-22-20(14-21)3-2-4-23(27)24(22)19-7-5-17(6-8-19)13-18-15-31(16-18)12-11-26(28,29)30/h5-10,13-14H,2-4,11-12,15-16H2,1H3
• InChIKey: GBQIAKQGAWZTFO-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The IUPAC name of methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163263068) is methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

What is the SMILES notation for methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The canonical SMILES for methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(Br)=C2c1ccc(C=C2CN(CCC(F)(F)F)C2)cc1.

What is the InChIKey of methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The InChIKey is GBQIAKQGAWZTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrF3NO2/c1-33-25(32)21-9-10-22-20(14-21)3-2-4-23(27)24(22)19-7-5-17(6-8-19)13-18-15-31(16-18)12-11-26(28,29)30/h5-10,13-14H,2-4,11-12,15-16H2,1H3.

What are the key properties of methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 520.39 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163263068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).