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

C17H22Br2ClF — CID 105400029

IUPAC1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene
SMILESCC(C)(C)C1CCC(C(Br)c2cc(Cl)c(Br)cc2F)CC1
InChIInChI=1S/C17H22Br2ClF/c1-17(2,3)11-6-4-10(5-7-11)16(19)12-8-14(20)13(18)9-15(12)21/h8-11,16H,4-7H2,1-3H3
InChIKeyVAMKDSYBTXKKGQ-UHFFFAOYSA-N
MW440.62 g/mol
LogP7.53
Rot. Bonds2

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

1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene (PubChem CID 105400029) has the molecular formula C17H22Br2ClF and a molecular weight of 440.62 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene
PubChem CID105400029
Molecular FormulaC17H22Br2ClF
Molecular Weight440.62 g/mol
Exact Mass437.98
IUPAC Name1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene
SMILESCC(C)(C)C1CCC(C(Br)c2cc(Cl)c(Br)cc2F)CC1
InChIInChI=1S/C17H22Br2ClF/c1-17(2,3)11-6-4-10(5-7-11)16(19)12-8-14(20)13(18)9-15(12)21/h8-11,16H,4-7H2,1-3H3
InChIKeyVAMKDSYBTXKKGQ-UHFFFAOYSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.53
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'}

Analyze 1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene
CID 105400031
1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79725017
1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene
CID 81474291
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2-chloro-5-fluorobenzene
CID 103166063
(4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol
CID 107477167
1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene
CID 107182658
N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine
CID 105398992
(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine
CID 105398660
1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
CID 105398791
[(4-tert-butylcyclohexyl)-(4-chloro-2-fluorophenyl)methyl]hydrazine
CID 105232745
(4-tert-butylcyclohexyl)-(2-chloro-4-fluoro-5-methylphenyl)methanol
CID 81050009
(3-bromo-2-fluorophenyl)-(4-tert-butylcyclohexyl)methanol
CID 106644575

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene (CID 105400029) is 1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene is CC(C)(C)C1CCC(C(Br)c2cc(Cl)c(Br)cc2F)CC1.
What is the InChIKey of 1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene?
The InChIKey is VAMKDSYBTXKKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2ClF/c1-17(2,3)11-6-4-10(5-7-11)16(19)12-8-14(20)13(18)9-15(12)21/h8-11,16H,4-7H2,1-3H3.
What are the key properties of 1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene has a molecular weight of 440.62 g/mol, XLogP of 7.53, 2 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-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105400029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).