7-bromo-9-fluoro-2-octoxyphenanthrene

C22H24BrFO — CID 22112584

IUPAC7-bromo-9-fluoro-2-octoxyphenanthrene
SMILESCCCCCCCCOc1ccc2c(c1)cc(F)c1cc(Br)ccc12
InChIInChI=1S/C22H24BrFO/c1-2-3-4-5-6-7-12-25-18-9-11-19-16(13-18)14-22(24)21-15-17(23)8-10-20(19)21/h8-11,13-15H,2-7,12H2,1H3
InChIKeyUBLKYNOLMPQMKZ-UHFFFAOYSA-N
MW403.34 g/mol
LogP7.63
Rot. Bonds8

About 7-bromo-9-fluoro-2-octoxyphenanthrene

7-bromo-9-fluoro-2-octoxyphenanthrene (PubChem CID 22112584) has the molecular formula C22H24BrFO and a molecular weight of 403.34 g/mol. Its IUPAC name is 7-bromo-9-fluoro-2-octoxyphenanthrene.

Molecular Properties

Compound Name7-bromo-9-fluoro-2-octoxyphenanthrene
PubChem CID22112584
Molecular FormulaC22H24BrFO
Molecular Weight403.34 g/mol
Exact Mass402.10
IUPAC Name7-bromo-9-fluoro-2-octoxyphenanthrene
SMILESCCCCCCCCOc1ccc2c(c1)cc(F)c1cc(Br)ccc12
InChIInChI=1S/C22H24BrFO/c1-2-3-4-5-6-7-12-25-18-9-11-19-16(13-18)14-22(24)21-15-17(23)8-10-20(19)21/h8-11,13-15H,2-7,12H2,1H3
InChIKeyUBLKYNOLMPQMKZ-UHFFFAOYSA-N
XLogP7.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.34
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

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2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
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6-(6-bromonaphthalen-2-yl)oxy-N-methylhexan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-fluoro-2-octoxyphenanthrene?
The IUPAC name of 7-bromo-9-fluoro-2-octoxyphenanthrene (CID 22112584) is 7-bromo-9-fluoro-2-octoxyphenanthrene.
What is the SMILES notation for 7-bromo-9-fluoro-2-octoxyphenanthrene?
The canonical SMILES for 7-bromo-9-fluoro-2-octoxyphenanthrene is CCCCCCCCOc1ccc2c(c1)cc(F)c1cc(Br)ccc12.
What is the InChIKey of 7-bromo-9-fluoro-2-octoxyphenanthrene?
The InChIKey is UBLKYNOLMPQMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFO/c1-2-3-4-5-6-7-12-25-18-9-11-19-16(13-18)14-22(24)21-15-17(23)8-10-20(19)21/h8-11,13-15H,2-7,12H2,1H3.
What are the key properties of 7-bromo-9-fluoro-2-octoxyphenanthrene?
7-bromo-9-fluoro-2-octoxyphenanthrene has a molecular weight of 403.34 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-fluoro-2-octoxyphenanthrene is sourced from PubChem (CID 22112584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).