1-bromo-2-fluoro-4-tetradecoxybenzene

C20H32BrFO — CID 23354727

IUPAC1-bromo-2-fluoro-4-tetradecoxybenzene
SMILESCCCCCCCCCCCCCCOc1ccc(Br)c(F)c1
InChIInChI=1S/C20H32BrFO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-18-14-15-19(21)20(22)17-18/h14-15,17H,2-13,16H2,1H3
InChIKeyBVQDVJJLQAKGJZ-UHFFFAOYSA-N
MW387.38 g/mol
LogP7.67
Rot. Bonds14

About 1-bromo-2-fluoro-4-tetradecoxybenzene

1-bromo-2-fluoro-4-tetradecoxybenzene (PubChem CID 23354727) has the molecular formula C20H32BrFO and a molecular weight of 387.38 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-tetradecoxybenzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-tetradecoxybenzene
PubChem CID23354727
Molecular FormulaC20H32BrFO
Molecular Weight387.38 g/mol
Exact Mass386.16
IUPAC Name1-bromo-2-fluoro-4-tetradecoxybenzene
SMILESCCCCCCCCCCCCCCOc1ccc(Br)c(F)c1
InChIInChI=1S/C20H32BrFO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-18-14-15-19(21)20(22)17-18/h14-15,17H,2-13,16H2,1H3
InChIKeyBVQDVJJLQAKGJZ-UHFFFAOYSA-N
XLogP7.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.38
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-tetradecoxybenzene?
The IUPAC name of 1-bromo-2-fluoro-4-tetradecoxybenzene (CID 23354727) is 1-bromo-2-fluoro-4-tetradecoxybenzene.
What is the SMILES notation for 1-bromo-2-fluoro-4-tetradecoxybenzene?
The canonical SMILES for 1-bromo-2-fluoro-4-tetradecoxybenzene is CCCCCCCCCCCCCCOc1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-2-fluoro-4-tetradecoxybenzene?
The InChIKey is BVQDVJJLQAKGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrFO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-18-14-15-19(21)20(22)17-18/h14-15,17H,2-13,16H2,1H3.
What are the key properties of 1-bromo-2-fluoro-4-tetradecoxybenzene?
1-bromo-2-fluoro-4-tetradecoxybenzene has a molecular weight of 387.38 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-tetradecoxybenzene is sourced from PubChem (CID 23354727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).