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

C20H19BrF2 — CID 54029070

IUPAC2-bromo-9,10-difluoro-7-hexylphenanthrene
SMILESCCCCCCc1ccc2c(c1)c(F)c(F)c1cc(Br)ccc12
InChIInChI=1S/C20H19BrF2/c1-2-3-4-5-6-13-7-9-15-16-10-8-14(21)12-18(16)20(23)19(22)17(15)11-13/h7-12H,2-6H2,1H3
InChIKeyLEHGQGVMKVGGHL-UHFFFAOYSA-N
MW377.27 g/mol
LogP7.16
Rot. Bonds5

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

2-bromo-9,10-difluoro-7-hexylphenanthrene (PubChem CID 54029070) has the molecular formula C20H19BrF2 and a molecular weight of 377.27 g/mol. Its IUPAC name is 2-bromo-9,10-difluoro-7-hexylphenanthrene.

Molecular Properties

Compound Name2-bromo-9,10-difluoro-7-hexylphenanthrene
PubChem CID54029070
Molecular FormulaC20H19BrF2
Molecular Weight377.27 g/mol
Exact Mass376.06
IUPAC Name2-bromo-9,10-difluoro-7-hexylphenanthrene
SMILESCCCCCCc1ccc2c(c1)c(F)c(F)c1cc(Br)ccc12
InChIInChI=1S/C20H19BrF2/c1-2-3-4-5-6-13-7-9-15-16-10-8-14(21)12-18(16)20(23)19(22)17(15)11-13/h7-12H,2-6H2,1H3
InChIKeyLEHGQGVMKVGGHL-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.27
LogP ≤ 57.16
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-hexylphenanthrene?
The IUPAC name of 2-bromo-9,10-difluoro-7-hexylphenanthrene (CID 54029070) is 2-bromo-9,10-difluoro-7-hexylphenanthrene.
What is the SMILES notation for 2-bromo-9,10-difluoro-7-hexylphenanthrene?
The canonical SMILES for 2-bromo-9,10-difluoro-7-hexylphenanthrene is CCCCCCc1ccc2c(c1)c(F)c(F)c1cc(Br)ccc12.
What is the InChIKey of 2-bromo-9,10-difluoro-7-hexylphenanthrene?
The InChIKey is LEHGQGVMKVGGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2/c1-2-3-4-5-6-13-7-9-15-16-10-8-14(21)12-18(16)20(23)19(22)17(15)11-13/h7-12H,2-6H2,1H3.
What are the key properties of 2-bromo-9,10-difluoro-7-hexylphenanthrene?
2-bromo-9,10-difluoro-7-hexylphenanthrene has a molecular weight of 377.27 g/mol, XLogP of 7.16, 5 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-hexylphenanthrene is sourced from PubChem (CID 54029070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).