2-bromo-9,10-difluoro-7-octylphenanthrene

C22H23BrF2 — CID 54084199

IUPAC2-bromo-9,10-difluoro-7-octylphenanthrene
SMILESCCCCCCCCc1ccc2c(c1)c(F)c(F)c1cc(Br)ccc12
InChIInChI=1S/C22H23BrF2/c1-2-3-4-5-6-7-8-15-9-11-17-18-12-10-16(23)14-20(18)22(25)21(24)19(17)13-15/h9-14H,2-8H2,1H3
InChIKeyMPGHUARHMNFBII-UHFFFAOYSA-N
MW405.33 g/mol
LogP7.94
Rot. Bonds7

About 2-bromo-9,10-difluoro-7-octylphenanthrene

2-bromo-9,10-difluoro-7-octylphenanthrene (PubChem CID 54084199) has the molecular formula C22H23BrF2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 2-bromo-9,10-difluoro-7-octylphenanthrene.

Molecular Properties

Compound Name2-bromo-9,10-difluoro-7-octylphenanthrene
PubChem CID54084199
Molecular FormulaC22H23BrF2
Molecular Weight405.33 g/mol
Exact Mass404.10
IUPAC Name2-bromo-9,10-difluoro-7-octylphenanthrene
SMILESCCCCCCCCc1ccc2c(c1)c(F)c(F)c1cc(Br)ccc12
InChIInChI=1S/C22H23BrF2/c1-2-3-4-5-6-7-8-15-9-11-17-18-12-10-16(23)14-20(18)22(25)21(24)19(17)13-15/h9-14H,2-8H2,1H3
InChIKeyMPGHUARHMNFBII-UHFFFAOYSA-N
XLogP7.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9,10-difluoro-7-octylphenanthrene?
The IUPAC name of 2-bromo-9,10-difluoro-7-octylphenanthrene (CID 54084199) is 2-bromo-9,10-difluoro-7-octylphenanthrene.
What is the SMILES notation for 2-bromo-9,10-difluoro-7-octylphenanthrene?
The canonical SMILES for 2-bromo-9,10-difluoro-7-octylphenanthrene is CCCCCCCCc1ccc2c(c1)c(F)c(F)c1cc(Br)ccc12.
What is the InChIKey of 2-bromo-9,10-difluoro-7-octylphenanthrene?
The InChIKey is MPGHUARHMNFBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2/c1-2-3-4-5-6-7-8-15-9-11-17-18-12-10-16(23)14-20(18)22(25)21(24)19(17)13-15/h9-14H,2-8H2,1H3.
What are the key properties of 2-bromo-9,10-difluoro-7-octylphenanthrene?
2-bromo-9,10-difluoro-7-octylphenanthrene has a molecular weight of 405.33 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9,10-difluoro-7-octylphenanthrene is sourced from PubChem (CID 54084199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).