2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene

C33H32BBrF3NO4 — CID 157078097

IUPAC2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene
SMILESBrc1ccc2ccccc2c1.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1(C)CC(=O)O2.FC(F)(F)[C@H]1C[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C14H11F3.C10H7Br.C9H14BNO4/c15-14(16,17)13-8-12(13)11-6-5-9-3-1-2-4-10(9)7-11;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-3-7(6)10-11(2,4-8(12)14-10)5-9(13)15-10/h1-7,12-13H,8H2;1-7H;6-7H,3-5H2,1-2H3/t12-,13+;;6-,7-,10?,11?/m1.1/s1
InChIKeyADFDUEDTEUEEKO-NZQCPWCQSA-N
MW654.33 g/mol
LogP8.00
Rot. Bonds2

About 2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene

2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene (PubChem CID 157078097) has the molecular formula C33H32BBrF3NO4 and a molecular weight of 654.33 g/mol. Its IUPAC name is 2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene.

Molecular Properties

Compound Name2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene
PubChem CID157078097
Molecular FormulaC33H32BBrF3NO4
Molecular Weight654.33 g/mol
Exact Mass653.16
IUPAC Name2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene
SMILESBrc1ccc2ccccc2c1.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1(C)CC(=O)O2.FC(F)(F)[C@H]1C[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C14H11F3.C10H7Br.C9H14BNO4/c15-14(16,17)13-8-12(13)11-6-5-9-3-1-2-4-10(9)7-11;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-3-7(6)10-11(2,4-8(12)14-10)5-9(13)15-10/h1-7,12-13H,8H2;1-7H;6-7H,3-5H2,1-2H3/t12-,13+;;6-,7-,10?,11?/m1.1/s1
InChIKeyADFDUEDTEUEEKO-NZQCPWCQSA-N
XLogP8.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.33
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene with MolForge

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Related Compounds

2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene
CID 157161365
2-iodonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene
CID 159357195
1-bromo-4-tert-butylbenzene;1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 160075110

Frequently Asked Questions

What is the IUPAC name of 2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene?
The IUPAC name of 2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene (CID 157078097) is 2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene.
What is the SMILES notation for 2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene?
The canonical SMILES for 2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene is Brc1ccc2ccccc2c1.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1(C)CC(=O)O2.FC(F)(F)[C@H]1C[C@@H]1c1ccc2ccccc2c1.
What is the InChIKey of 2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene?
The InChIKey is ADFDUEDTEUEEKO-NZQCPWCQSA-N. The full InChI is InChI=1S/C14H11F3.C10H7Br.C9H14BNO4/c15-14(16,17)13-8-12(13)11-6-5-9-3-1-2-4-10(9)7-11;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-3-7(6)10-11(2,4-8(12)14-10)5-9(13)15-10/h1-7,12-13H,8H2;1-7H;6-7H,3-5H2,1-2H3/t12-,13+;;6-,7-,10?,11?/m1.1/s1.
What are the key properties of 2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene?
2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene has a molecular weight of 654.33 g/mol, XLogP of 8.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene is sourced from PubChem (CID 157078097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).