4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene

C16H21Br2F — CID 79739320

IUPAC4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene
SMILESCC1CCC(C(C)(C)c2cc(Br)ccc2F)C(Br)C1
InChIInChI=1S/C16H21Br2F/c1-10-4-6-12(14(18)8-10)16(2,3)13-9-11(17)5-7-15(13)19/h5,7,9-10,12,14H,4,6,8H2,1-3H3
InChIKeyVUEQPOCRCVMQAI-UHFFFAOYSA-N
MW392.15 g/mol
LogP6.07
Rot. Bonds2

About 4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene

4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene (PubChem CID 79739320) has the molecular formula C16H21Br2F and a molecular weight of 392.15 g/mol. Its IUPAC name is 4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene
PubChem CID79739320
Molecular FormulaC16H21Br2F
Molecular Weight392.15 g/mol
Exact Mass390.00
IUPAC Name4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene
SMILESCC1CCC(C(C)(C)c2cc(Br)ccc2F)C(Br)C1
InChIInChI=1S/C16H21Br2F/c1-10-4-6-12(14(18)8-10)16(2,3)13-9-11(17)5-7-15(13)19/h5,7,9-10,12,14H,4,6,8H2,1-3H3
InChIKeyVUEQPOCRCVMQAI-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.15
LogP ≤ 56.07
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 4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene?
The IUPAC name of 4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene (CID 79739320) is 4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene is CC1CCC(C(C)(C)c2cc(Br)ccc2F)C(Br)C1.
What is the InChIKey of 4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene?
The InChIKey is VUEQPOCRCVMQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2F/c1-10-4-6-12(14(18)8-10)16(2,3)13-9-11(17)5-7-15(13)19/h5,7,9-10,12,14H,4,6,8H2,1-3H3.
What are the key properties of 4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene?
4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene has a molecular weight of 392.15 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-fluorobenzene is sourced from PubChem (CID 79739320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).