1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene

C16H14Br2ClF — CID 105400116

IUPAC1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene
SMILESCc1cc(C)c(C(Br)c2cc(Cl)c(Br)cc2F)c(C)c1
InChIInChI=1S/C16H14Br2ClF/c1-8-4-9(2)15(10(3)5-8)16(18)11-6-13(19)12(17)7-14(11)20/h4-7,16H,1-3H3
InChIKeyHNTHYFLWQMOCEK-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.65
Rot. Bonds2

About 1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene

1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene (PubChem CID 105400116) has the molecular formula C16H14Br2ClF and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene
PubChem CID105400116
Molecular FormulaC16H14Br2ClF
Molecular Weight420.55 g/mol
Exact Mass417.91
IUPAC Name1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene
SMILESCc1cc(C)c(C(Br)c2cc(Cl)c(Br)cc2F)c(C)c1
InChIInChI=1S/C16H14Br2ClF/c1-8-4-9(2)15(10(3)5-8)16(18)11-6-13(19)12(17)7-14(11)20/h4-7,16H,1-3H3
InChIKeyHNTHYFLWQMOCEK-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.65
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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Related Compounds

1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399963
(4-bromo-5-chloro-2-fluorophenyl)-(3,5-dimethylphenyl)methanamine
CID 105398601
1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400009
1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399598
2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene
CID 103404935
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 105398729
(4-bromo-5-chloro-2-fluorophenyl)-(4-fluoro-3-methylphenyl)methanol
CID 105399490
(4-bromo-5-chloro-2-fluorophenyl)-(3-bromo-5-methylphenyl)methanamine
CID 105398591
2-[bromo-(2-bromo-5-methylphenyl)methyl]-1,3,5-trimethylbenzene
CID 81112447
2-[bromo-(2-bromo-6-fluorophenyl)methyl]-1,3,5-trimethylbenzene
CID 114560632
1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
CID 105399635
1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400059

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene (CID 105400116) is 1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene is Cc1cc(C)c(C(Br)c2cc(Cl)c(Br)cc2F)c(C)c1.
What is the InChIKey of 1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene?
The InChIKey is HNTHYFLWQMOCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2ClF/c1-8-4-9(2)15(10(3)5-8)16(18)11-6-13(19)12(17)7-14(11)20/h4-7,16H,1-3H3.
What are the key properties of 1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene has a molecular weight of 420.55 g/mol, XLogP of 6.65, 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-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105400116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).