1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene

C17H24ClF — CID 63459697

IUPAC1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene
SMILESCC(C)(C)C1CCC(Cl)C(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H24ClF/c1-17(2,3)14-6-9-16(18)13(11-14)10-12-4-7-15(19)8-5-12/h4-5,7-8,13-14,16H,6,9-11H2,1-3H3
InChIKeyKCFJNLDSLATZOT-UHFFFAOYSA-N
MW282.83 g/mol
LogP5.44
Rot. Bonds2

About 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene

1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene (PubChem CID 63459697) has the molecular formula C17H24ClF and a molecular weight of 282.83 g/mol. Its IUPAC name is 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene
PubChem CID63459697
Molecular FormulaC17H24ClF
Molecular Weight282.83 g/mol
Exact Mass282.16
IUPAC Name1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene
SMILESCC(C)(C)C1CCC(Cl)C(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H24ClF/c1-17(2,3)14-6-9-16(18)13(11-14)10-12-4-7-15(19)8-5-12/h4-5,7-8,13-14,16H,6,9-11H2,1-3H3
InChIKeyKCFJNLDSLATZOT-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.83
LogP ≤ 55.44
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-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene?
The IUPAC name of 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene (CID 63459697) is 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene?
The canonical SMILES for 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene is CC(C)(C)C1CCC(Cl)C(Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene?
The InChIKey is KCFJNLDSLATZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClF/c1-17(2,3)14-6-9-16(18)13(11-14)10-12-4-7-15(19)8-5-12/h4-5,7-8,13-14,16H,6,9-11H2,1-3H3.
What are the key properties of 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene?
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene has a molecular weight of 282.83 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene is sourced from PubChem (CID 63459697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).