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

C17H24BrF — CID 64766985

IUPAC1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1C(C)(C)C1CCC(C)CC1Br
InChIInChI=1S/C17H24BrF/c1-11-5-7-15(16(18)9-11)17(3,4)14-8-6-13(19)10-12(14)2/h6,8,10-11,15-16H,5,7,9H2,1-4H3
InChIKeyYWCNQOITYBNSKT-UHFFFAOYSA-N
MW327.28 g/mol
LogP5.61
Rot. Bonds2

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

1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene (PubChem CID 64766985) has the molecular formula C17H24BrF and a molecular weight of 327.28 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene
PubChem CID64766985
Molecular FormulaC17H24BrF
Molecular Weight327.28 g/mol
Exact Mass326.10
IUPAC Name1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1C(C)(C)C1CCC(C)CC1Br
InChIInChI=1S/C17H24BrF/c1-11-5-7-15(16(18)9-11)17(3,4)14-8-6-13(19)10-12(14)2/h6,8,10-11,15-16H,5,7,9H2,1-4H3
InChIKeyYWCNQOITYBNSKT-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.28
LogP ≤ 55.61
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 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene?
The IUPAC name of 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene (CID 64766985) is 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene is Cc1cc(F)ccc1C(C)(C)C1CCC(C)CC1Br.
What is the InChIKey of 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene?
The InChIKey is YWCNQOITYBNSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF/c1-11-5-7-15(16(18)9-11)17(3,4)14-8-6-13(19)10-12(14)2/h6,8,10-11,15-16H,5,7,9H2,1-4H3.
What are the key properties of 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene?
1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene has a molecular weight of 327.28 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-4-fluoro-2-methylbenzene is sourced from PubChem (CID 64766985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).