(9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene

C15H14BrI — CID 90148514

IUPAC(9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene
SMILESCC1(C)c2cc(I)ccc2C2=CC=C(Br)C[C@H]21
InChIInChI=1S/C15H14BrI/c1-15(2)13-7-9(16)3-5-11(13)12-6-4-10(17)8-14(12)15/h3-6,8,13H,7H2,1-2H3/t13-/m1/s1
InChIKeyZVMQEANJOLVJPT-CYBMUJFWSA-N
MW401.09 g/mol
LogP5.26
Rot. Bonds

About (9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene

(9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene (PubChem CID 90148514) has the molecular formula C15H14BrI and a molecular weight of 401.09 g/mol. Its IUPAC name is (9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene.

Molecular Properties

Compound Name(9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene
PubChem CID90148514
Molecular FormulaC15H14BrI
Molecular Weight401.09 g/mol
Exact Mass399.93
IUPAC Name(9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene
SMILESCC1(C)c2cc(I)ccc2C2=CC=C(Br)C[C@H]21
InChIInChI=1S/C15H14BrI/c1-15(2)13-7-9(16)3-5-11(13)12-6-4-10(17)8-14(12)15/h3-6,8,13H,7H2,1-2H3/t13-/m1/s1
InChIKeyZVMQEANJOLVJPT-CYBMUJFWSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.09
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene?
The IUPAC name of (9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene (CID 90148514) is (9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene.
What is the SMILES notation for (9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene?
The canonical SMILES for (9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene is CC1(C)c2cc(I)ccc2C2=CC=C(Br)C[C@H]21.
What is the InChIKey of (9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene?
The InChIKey is ZVMQEANJOLVJPT-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14BrI/c1-15(2)13-7-9(16)3-5-11(13)12-6-4-10(17)8-14(12)15/h3-6,8,13H,7H2,1-2H3/t13-/m1/s1.
What are the key properties of (9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene?
(9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene has a molecular weight of 401.09 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene is sourced from PubChem (CID 90148514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).