1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene

C18H20BrCl — CID 79432003

IUPAC1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(CC(CBr)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20BrCl/c1-13(2)15-8-6-14(7-9-15)10-17(12-19)16-4-3-5-18(20)11-16/h3-9,11,13,17H,10,12H2,1-2H3
InChIKeyNJTFXSCYUVJCGQ-UHFFFAOYSA-N
MW351.72 g/mol
LogP6.18
Rot. Bonds5

About 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene

1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene (PubChem CID 79432003) has the molecular formula C18H20BrCl and a molecular weight of 351.72 g/mol. Its IUPAC name is 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene
PubChem CID79432003
Molecular FormulaC18H20BrCl
Molecular Weight351.72 g/mol
Exact Mass350.04
IUPAC Name1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(CC(CBr)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20BrCl/c1-13(2)15-8-6-14(7-9-15)10-17(12-19)16-4-3-5-18(20)11-16/h3-9,11,13,17H,10,12H2,1-2H3
InChIKeyNJTFXSCYUVJCGQ-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.72
LogP ≤ 56.18
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-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene
CID 79423568
1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene
CID 79432715
1-[3-bromo-2-(3-chlorophenyl)propyl]-3,5-difluorobenzene
CID 105410987
1-(3-chlorophenyl)-N-methyl-2-(4-propan-2-ylphenyl)ethanamine
CID 63411987
1-[3-bromo-2-(3-chlorophenyl)propyl]-2,3-dichlorobenzene
CID 107310833
2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene
CID 79430000
1-bromo-2-[1-bromo-3-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 79454413
1-(1-bromo-3-phenylpropan-2-yl)-4-chlorobenzene
CID 79434100
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 66041082
3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene
CID 79432265
1-[1-bromo-2-(4-chlorophenyl)ethyl]-3-chlorobenzene
CID 63543130
1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene
CID 64670401

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene (CID 79432003) is 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene is CC(C)c1ccc(CC(CBr)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene?
The InChIKey is NJTFXSCYUVJCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl/c1-13(2)15-8-6-14(7-9-15)10-17(12-19)16-4-3-5-18(20)11-16/h3-9,11,13,17H,10,12H2,1-2H3.
What are the key properties of 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene?
1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene has a molecular weight of 351.72 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 79432003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).