5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C18H17Br2F — CID 63470876

IUPAC5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESFc1ccc(CC2CCCc3ccccc3C2Br)cc1Br
InChIInChI=1S/C18H17Br2F/c19-16-11-12(8-9-17(16)21)10-14-6-3-5-13-4-1-2-7-15(13)18(14)20/h1-2,4,7-9,11,14,18H,3,5-6,10H2
InChIKeyCWSAPWNRYKWYQN-UHFFFAOYSA-N
MW412.14 g/mol
LogP6.22
Rot. Bonds2

About 5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 63470876) has the molecular formula C18H17Br2F and a molecular weight of 412.14 g/mol. Its IUPAC name is 5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID63470876
Molecular FormulaC18H17Br2F
Molecular Weight412.14 g/mol
Exact Mass409.97
IUPAC Name5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESFc1ccc(CC2CCCc3ccccc3C2Br)cc1Br
InChIInChI=1S/C18H17Br2F/c19-16-11-12(8-9-17(16)21)10-14-6-3-5-13-4-1-2-7-15(13)18(14)20/h1-2,4,7-9,11,14,18H,3,5-6,10H2
InChIKeyCWSAPWNRYKWYQN-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.14
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403373
5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63470691
5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 114857930
2-(3-bromo-4-fluorophenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55855389
1-bromo-2-[(3,5-dimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63473353
5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63472788
6-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 63460880
1-bromo-2-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indene
CID 55192638
2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105111247
(5R,6R)-5,6-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 10881240
2-bromo-4-[(3-bromo-2-methylcyclopentyl)methyl]-1-fluorobenzene
CID 64907534
6-[(2-bromo-5-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403688

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 63470876) is 5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is Fc1ccc(CC2CCCc3ccccc3C2Br)cc1Br.
What is the InChIKey of 5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is CWSAPWNRYKWYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2F/c19-16-11-12(8-9-17(16)21)10-14-6-3-5-13-4-1-2-7-15(13)18(14)20/h1-2,4,7-9,11,14,18H,3,5-6,10H2.
What are the key properties of 5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 412.14 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 63470876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).