2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene

C16H21Br2F — CID 63470892

IUPAC2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene
SMILESCCCC1CCC(Br)C(Cc2ccc(F)cc2Br)C1
InChIInChI=1S/C16H21Br2F/c1-2-3-11-4-7-15(17)13(8-11)9-12-5-6-14(19)10-16(12)18/h5-6,10-11,13,15H,2-4,7-9H2,1H3
InChIKeyXYDGZFBTCQUCAD-UHFFFAOYSA-N
MW392.15 g/mol
LogP6.11
Rot. Bonds4

About 2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene

2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene (PubChem CID 63470892) has the molecular formula C16H21Br2F and a molecular weight of 392.15 g/mol. Its IUPAC name is 2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene
PubChem CID63470892
Molecular FormulaC16H21Br2F
Molecular Weight392.15 g/mol
Exact Mass390.00
IUPAC Name2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene
SMILESCCCC1CCC(Br)C(Cc2ccc(F)cc2Br)C1
InChIInChI=1S/C16H21Br2F/c1-2-3-11-4-7-15(17)13(8-11)9-12-5-6-14(19)10-16(12)18/h5-6,10-11,13,15H,2-4,7-9H2,1H3
InChIKeyXYDGZFBTCQUCAD-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.15
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene (CID 63470892) is 2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene is CCCC1CCC(Br)C(Cc2ccc(F)cc2Br)C1.
What is the InChIKey of 2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene?
The InChIKey is XYDGZFBTCQUCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2F/c1-2-3-11-4-7-15(17)13(8-11)9-12-5-6-14(19)10-16(12)18/h5-6,10-11,13,15H,2-4,7-9H2,1H3.
What are the key properties of 2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene?
2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene has a molecular weight of 392.15 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene is sourced from PubChem (CID 63470892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).