1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene

C18H26BrF — CID 66050671

IUPAC1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene
SMILESCC(C)(C)C1CCC(CBr)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26BrF/c1-17(2,3)15-8-10-18(13-19,11-9-15)12-14-4-6-16(20)7-5-14/h4-7,15H,8-13H2,1-3H3
InChIKeyDPYYNQVIXKPQSZ-UHFFFAOYSA-N
MW341.31 g/mol
LogP5.99
Rot. Bonds3

About 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene

1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene (PubChem CID 66050671) has the molecular formula C18H26BrF and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene
PubChem CID66050671
Molecular FormulaC18H26BrF
Molecular Weight341.31 g/mol
Exact Mass340.12
IUPAC Name1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene
SMILESCC(C)(C)C1CCC(CBr)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26BrF/c1-17(2,3)15-8-10-18(13-19,11-9-15)12-14-4-6-16(20)7-5-14/h4-7,15H,8-13H2,1-3H3
InChIKeyDPYYNQVIXKPQSZ-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.31
LogP ≤ 55.99
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-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene?
The IUPAC name of 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene (CID 66050671) is 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene is CC(C)(C)C1CCC(CBr)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene?
The InChIKey is DPYYNQVIXKPQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrF/c1-17(2,3)15-8-10-18(13-19,11-9-15)12-14-4-6-16(20)7-5-14/h4-7,15H,8-13H2,1-3H3.
What are the key properties of 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene?
1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene has a molecular weight of 341.31 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene is sourced from PubChem (CID 66050671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).