1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene

C17H22Br2ClF — CID 105400031

IUPAC1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene
SMILESCCCCC1CCC(C(Br)c2cc(Cl)c(Br)cc2F)CC1
InChIInChI=1S/C17H22Br2ClF/c1-2-3-4-11-5-7-12(8-6-11)17(19)13-9-15(20)14(18)10-16(13)21/h9-12,17H,2-8H2,1H3
InChIKeyKLWQXHQUXLNIIJ-UHFFFAOYSA-N
MW440.62 g/mol
LogP7.67
Rot. Bonds5

About 1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene

1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene (PubChem CID 105400031) has the molecular formula C17H22Br2ClF and a molecular weight of 440.62 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene
PubChem CID105400031
Molecular FormulaC17H22Br2ClF
Molecular Weight440.62 g/mol
Exact Mass437.98
IUPAC Name1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene
SMILESCCCCC1CCC(C(Br)c2cc(Cl)c(Br)cc2F)CC1
InChIInChI=1S/C17H22Br2ClF/c1-2-3-4-11-5-7-12(8-6-11)17(19)13-9-15(20)14(18)10-16(13)21/h9-12,17H,2-8H2,1H3
InChIKeyKLWQXHQUXLNIIJ-UHFFFAOYSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene (CID 105400031) is 1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene is CCCCC1CCC(C(Br)c2cc(Cl)c(Br)cc2F)CC1.
What is the InChIKey of 1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene?
The InChIKey is KLWQXHQUXLNIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2ClF/c1-2-3-4-11-5-7-12(8-6-11)17(19)13-9-15(20)14(18)10-16(13)21/h9-12,17H,2-8H2,1H3.
What are the key properties of 1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene has a molecular weight of 440.62 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105400031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).