2-[bromo-(3,4-dichlorophenyl)methyl]adamantane

C17H19BrCl2 — CID 81099309

IUPAC2-[bromo-(3,4-dichlorophenyl)methyl]adamantane
SMILESClc1ccc(C(Br)C2C3CC4CC(C3)CC2C4)cc1Cl
InChIInChI=1S/C17H19BrCl2/c18-17(11-1-2-14(19)15(20)8-11)16-12-4-9-3-10(6-12)7-13(16)5-9/h1-2,8-10,12-13,16-17H,3-7H2
InChIKeyVXRUFHRPDCRQGV-UHFFFAOYSA-N
MW374.15 g/mol
LogP6.50
Rot. Bonds2

About 2-[bromo-(3,4-dichlorophenyl)methyl]adamantane

2-[bromo-(3,4-dichlorophenyl)methyl]adamantane (PubChem CID 81099309) has the molecular formula C17H19BrCl2 and a molecular weight of 374.15 g/mol. Its IUPAC name is 2-[bromo-(3,4-dichlorophenyl)methyl]adamantane.

Molecular Properties

Compound Name2-[bromo-(3,4-dichlorophenyl)methyl]adamantane
PubChem CID81099309
Molecular FormulaC17H19BrCl2
Molecular Weight374.15 g/mol
Exact Mass372.00
IUPAC Name2-[bromo-(3,4-dichlorophenyl)methyl]adamantane
SMILESClc1ccc(C(Br)C2C3CC4CC(C3)CC2C4)cc1Cl
InChIInChI=1S/C17H19BrCl2/c18-17(11-1-2-14(19)15(20)8-11)16-12-4-9-3-10(6-12)7-13(16)5-9/h1-2,8-10,12-13,16-17H,3-7H2
InChIKeyVXRUFHRPDCRQGV-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.15
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-dichlorophenyl)methyl]adamantane?
The IUPAC name of 2-[bromo-(3,4-dichlorophenyl)methyl]adamantane (CID 81099309) is 2-[bromo-(3,4-dichlorophenyl)methyl]adamantane.
What is the SMILES notation for 2-[bromo-(3,4-dichlorophenyl)methyl]adamantane?
The canonical SMILES for 2-[bromo-(3,4-dichlorophenyl)methyl]adamantane is Clc1ccc(C(Br)C2C3CC4CC(C3)CC2C4)cc1Cl.
What is the InChIKey of 2-[bromo-(3,4-dichlorophenyl)methyl]adamantane?
The InChIKey is VXRUFHRPDCRQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrCl2/c18-17(11-1-2-14(19)15(20)8-11)16-12-4-9-3-10(6-12)7-13(16)5-9/h1-2,8-10,12-13,16-17H,3-7H2.
What are the key properties of 2-[bromo-(3,4-dichlorophenyl)methyl]adamantane?
2-[bromo-(3,4-dichlorophenyl)methyl]adamantane has a molecular weight of 374.15 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-dichlorophenyl)methyl]adamantane is sourced from PubChem (CID 81099309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).