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

C33H32BF3INO4 — CID 159357195

IUPAC2-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
SMILESC[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.Ic1ccc2ccccc2c1
InChIInChI=1S/C14H11F3.C10H7I.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
InChIKeyLIBPFIODWQRDPN-NZQCPWCQSA-N
MW701.33 g/mol
LogP7.85
Rot. Bonds2

About 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

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 (PubChem CID 159357195) has the molecular formula C33H32BF3INO4 and a molecular weight of 701.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159357195
Molecular FormulaC33H32BF3INO4
Molecular Weight701.33 g/mol
Exact Mass701.14
IUPAC Name2-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
SMILESC[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.Ic1ccc2ccccc2c1
InChIInChI=1S/C14H11F3.C10H7I.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
InChIKeyLIBPFIODWQRDPN-NZQCPWCQSA-N
XLogP7.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.33
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-chloronaphthalene;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 161603060

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.Ic1ccc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is LIBPFIODWQRDPN-NZQCPWCQSA-N. The full InChI is InChI=1S/C14H11F3.C10H7I.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-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?
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 has a molecular weight of 701.33 g/mol, XLogP of 7.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159357195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).