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

C16H14BrCl2F — CID 105399635

IUPAC1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
SMILESCC(C)c1ccc(C(Cl)c2cc(Cl)c(Br)cc2F)cc1
InChIInChI=1S/C16H14BrCl2F/c1-9(2)10-3-5-11(6-4-10)16(19)12-7-14(18)13(17)8-15(12)20/h3-9,16H,1-2H3
InChIKeyPLNYIRJOVVVSIS-UHFFFAOYSA-N
MW376.10 g/mol
LogP6.69
Rot. Bonds3

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

1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene (PubChem CID 105399635) has the molecular formula C16H14BrCl2F and a molecular weight of 376.10 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
PubChem CID105399635
Molecular FormulaC16H14BrCl2F
Molecular Weight376.10 g/mol
Exact Mass373.96
IUPAC Name1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
SMILESCC(C)c1ccc(C(Cl)c2cc(Cl)c(Br)cc2F)cc1
InChIInChI=1S/C16H14BrCl2F/c1-9(2)10-3-5-11(6-4-10)16(19)12-7-14(18)13(17)8-15(12)20/h3-9,16H,1-2H3
InChIKeyPLNYIRJOVVVSIS-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.10
LogP ≤ 56.69
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-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399598
(4-bromo-5-chloro-2-fluorophenyl)-(4-bromophenyl)methanamine
CID 105398676
1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399590
4-bromo-1-chloro-2-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 55198727
(4-bromo-5-chloro-2-fluorophenyl)-(3-bromo-4-chlorophenyl)methanol
CID 107991356
1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399649
(4-bromo-5-chloro-2-fluorophenyl)-(4-fluoro-3-methylphenyl)methanol
CID 105399490
1-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733
2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene
CID 103404935
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene
CID 82771654
4-bromo-1-[chloro-(4-chlorophenyl)methyl]-2-fluorobenzene
CID 55199444

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene (CID 105399635) is 1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene is CC(C)c1ccc(C(Cl)c2cc(Cl)c(Br)cc2F)cc1.
What is the InChIKey of 1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene?
The InChIKey is PLNYIRJOVVVSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2F/c1-9(2)10-3-5-11(6-4-10)16(19)12-7-14(18)13(17)8-15(12)20/h3-9,16H,1-2H3.
What are the key properties of 1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene?
1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene has a molecular weight of 376.10 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene is sourced from PubChem (CID 105399635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).