1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene

C16H14BrCl2F — CID 105399802

IUPAC1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene
SMILESCC(C)(c1ccccc1)C(Cl)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C16H14BrCl2F/c1-16(2,10-6-4-3-5-7-10)15(19)11-8-13(18)12(17)9-14(11)20/h3-9,15H,1-2H3
InChIKeyDWTBOZAGQPOVIJ-UHFFFAOYSA-N
MW376.10 g/mol
LogP6.50
Rot. Bonds3

About 1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene

1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene (PubChem CID 105399802) has the molecular formula C16H14BrCl2F and a molecular weight of 376.10 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene
PubChem CID105399802
Molecular FormulaC16H14BrCl2F
Molecular Weight376.10 g/mol
Exact Mass373.96
IUPAC Name1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene
SMILESCC(C)(c1ccccc1)C(Cl)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C16H14BrCl2F/c1-16(2,10-6-4-3-5-7-10)15(19)11-8-13(18)12(17)9-14(11)20/h3-9,15H,1-2H3
InChIKeyDWTBOZAGQPOVIJ-UHFFFAOYSA-N
XLogP6.50
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 ≤ 56.50
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-(1-chloro-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene
CID 103303605
1-(1-chloro-2-methyl-2-phenylpropyl)-2,4-difluorobenzene
CID 63433916
1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene
CID 103396341
2-bromo-4-(1-chloro-2-methyl-2-phenylpropyl)-1-fluorobenzene
CID 79743215
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
2-(1-chloro-2-methyl-2-phenylpropyl)-1,3-difluoro-5-methoxybenzene
CID 63427388
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one
CID 105398381
1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
CID 105398791
1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
CID 105399635
1-(1-bromo-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene
CID 103304101
1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399590
(4-bromo-5-chloro-2-fluorophenyl)-(2-fluoro-6-methoxyphenyl)methanamine
CID 105398478

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene?
The IUPAC name of 1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene (CID 105399802) is 1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene.
What is the SMILES notation for 1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene?
The canonical SMILES for 1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene is CC(C)(c1ccccc1)C(Cl)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene?
The InChIKey is DWTBOZAGQPOVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2F/c1-16(2,10-6-4-3-5-7-10)15(19)11-8-13(18)12(17)9-14(11)20/h3-9,15H,1-2H3.
What are the key properties of 1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene?
1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene has a molecular weight of 376.10 g/mol, XLogP of 6.50, 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-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene is sourced from PubChem (CID 105399802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).