1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene

C15H19BrClF — CID 79709081

IUPAC1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene
SMILESCCC1CCC(Cl)C(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C15H19BrClF/c1-2-10-3-4-15(17)12(5-10)6-11-7-13(16)9-14(18)8-11/h7-10,12,15H,2-6H2,1H3
InChIKeyPOKRVMHIKKITDP-UHFFFAOYSA-N
MW333.67 g/mol
LogP5.56
Rot. Bonds3

About 1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene

1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene (PubChem CID 79709081) has the molecular formula C15H19BrClF and a molecular weight of 333.67 g/mol. Its IUPAC name is 1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene
PubChem CID79709081
Molecular FormulaC15H19BrClF
Molecular Weight333.67 g/mol
Exact Mass332.03
IUPAC Name1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene
SMILESCCC1CCC(Cl)C(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C15H19BrClF/c1-2-10-3-4-15(17)12(5-10)6-11-7-13(16)9-14(18)8-11/h7-10,12,15H,2-6H2,1H3
InChIKeyPOKRVMHIKKITDP-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.67
LogP ≤ 55.56
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-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene (CID 79709081) is 1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene is CCC1CCC(Cl)C(Cc2cc(F)cc(Br)c2)C1.
What is the InChIKey of 1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene?
The InChIKey is POKRVMHIKKITDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClF/c1-2-10-3-4-15(17)12(5-10)6-11-7-13(16)9-14(18)8-11/h7-10,12,15H,2-6H2,1H3.
What are the key properties of 1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene?
1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene has a molecular weight of 333.67 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene is sourced from PubChem (CID 79709081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).