1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene

C13H9BrCl2 — CID 94201521

IUPAC1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene
SMILESClc1ccc([C@H](Cl)c2ccc(Br)cc2)cc1
InChIInChI=1S/C13H9BrCl2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13H/t13-/m1/s1
InChIKeyLXVVTEYTOQQQGB-CYBMUJFWSA-N
MW316.03 g/mol
LogP5.43
Rot. Bonds2

About 1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene

1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene (PubChem CID 94201521) has the molecular formula C13H9BrCl2 and a molecular weight of 316.03 g/mol. Its IUPAC name is 1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene
PubChem CID94201521
Molecular FormulaC13H9BrCl2
Molecular Weight316.03 g/mol
Exact Mass313.93
IUPAC Name1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene
SMILESClc1ccc([C@H](Cl)c2ccc(Br)cc2)cc1
InChIInChI=1S/C13H9BrCl2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13H/t13-/m1/s1
InChIKeyLXVVTEYTOQQQGB-CYBMUJFWSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.03
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-chlorobenzene
CID 7806
1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chlorobenzene
CID 107955839
2,4-dibromo-1-[chloro-(4-chlorophenyl)methyl]benzene
CID 107955847
4-bromo-1-[chloro-(4-chlorophenyl)methyl]-2-fluorobenzene
CID 55199444
(4-bromophenyl)-(4-chlorophenyl)methanol;ethane
CID 143569170
1-[(4-bromophenyl)-chloromethyl]-2,4-dichlorobenzene
CID 63429159
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 81359219
1-bromo-4-[4-(4-chlorophenyl)phenyl]benzene
CID 151204294
1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene
CID 63429016
2-bromo-6-[(4-bromophenyl)-chloromethyl]naphthalene
CID 115354314
3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene
CID 63798177
1-bromo-4-[chloro-(2-chlorophenyl)methyl]benzene
CID 63429160

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene?
The IUPAC name of 1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene (CID 94201521) is 1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene.
What is the SMILES notation for 1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene?
The canonical SMILES for 1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene is Clc1ccc([C@H](Cl)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene?
The InChIKey is LXVVTEYTOQQQGB-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H9BrCl2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13H/t13-/m1/s1.
What are the key properties of 1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene?
1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene has a molecular weight of 316.03 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene is sourced from PubChem (CID 94201521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).