1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene

C21H17BrCl2 — CID 11611484

IUPAC1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene
SMILESClC(c1ccc(Br)cc1)[C@@H](c1ccccc1)[C@@H](Cl)c1ccccc1
InChIInChI=1S/C21H17BrCl2/c22-18-13-11-17(12-14-18)21(24)19(15-7-3-1-4-8-15)20(23)16-9-5-2-6-10-16/h1-14,19-21H/t19-,20-,21?/m0/s1
InChIKeyMNJXVQBYZFOERF-AHTKWCMKSA-N
MW420.18 g/mol
LogP7.49
Rot. Bonds5

About 1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene

1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene (PubChem CID 11611484) has the molecular formula C21H17BrCl2 and a molecular weight of 420.18 g/mol. Its IUPAC name is 1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene
PubChem CID11611484
Molecular FormulaC21H17BrCl2
Molecular Weight420.18 g/mol
Exact Mass417.99
IUPAC Name1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene
SMILESClC(c1ccc(Br)cc1)[C@@H](c1ccccc1)[C@@H](Cl)c1ccccc1
InChIInChI=1S/C21H17BrCl2/c22-18-13-11-17(12-14-18)21(24)19(15-7-3-1-4-8-15)20(23)16-9-5-2-6-10-16/h1-14,19-21H/t19-,20-,21?/m0/s1
InChIKeyMNJXVQBYZFOERF-AHTKWCMKSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.18
LogP ≤ 57.49
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-[(4-bromophenyl)-phenylmethyl]benzene
CID 5083697
[(1S,2R)-1-bromo-2-chloro-2-phenylethyl]benzene
CID 101135261
1-bromo-4-(1-chloro-2-methylpropyl)benzene
CID 63428554
(S)-(4-bromophenyl)-phenylmethanol
CID 778571
2,4-dibromo-1-[chloro(phenyl)methyl]benzene
CID 107955854
1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene
CID 94035129
[chloro(phenyl)methyl]benzene;sulfane
CID 139508334
3-amino-1-(4-bromophenyl)-1-phenylpropan-2-ol
CID 82094931
1-bromo-4-[chloro-(2-chlorophenyl)methyl]benzene
CID 63429160
(S)-(4-bromophenyl)-phenylmethanol;carbon monoxide;chromium
CID 10873031
1-bromo-4-[2-chloroethoxy(phenyl)methyl]benzene
CID 131667562
4-bromo-1-[chloro(phenyl)methyl]-2-methylbenzene
CID 63429179

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene?
The IUPAC name of 1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene (CID 11611484) is 1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene.
What is the SMILES notation for 1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene?
The canonical SMILES for 1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene is ClC(c1ccc(Br)cc1)[C@@H](c1ccccc1)[C@@H](Cl)c1ccccc1.
What is the InChIKey of 1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene?
The InChIKey is MNJXVQBYZFOERF-AHTKWCMKSA-N. The full InChI is InChI=1S/C21H17BrCl2/c22-18-13-11-17(12-14-18)21(24)19(15-7-3-1-4-8-15)20(23)16-9-5-2-6-10-16/h1-14,19-21H/t19-,20-,21?/m0/s1.
What are the key properties of 1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene?
1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene has a molecular weight of 420.18 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene is sourced from PubChem (CID 11611484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).