1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene

C14H12BrClO — CID 63437203

IUPAC1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene
SMILESCOc1cccc(C(Br)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12BrClO/c1-17-13-4-2-3-11(9-13)14(15)10-5-7-12(16)8-6-10/h2-9,14H,1H3
InChIKeyKGOVFYZKEJDSJG-UHFFFAOYSA-N
MW311.61 g/mol
LogP4.83
Rot. Bonds3

About 1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene

1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene (PubChem CID 63437203) has the molecular formula C14H12BrClO and a molecular weight of 311.61 g/mol. Its IUPAC name is 1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene
PubChem CID63437203
Molecular FormulaC14H12BrClO
Molecular Weight311.61 g/mol
Exact Mass309.98
IUPAC Name1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene
SMILESCOc1cccc(C(Br)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12BrClO/c1-17-13-4-2-3-11(9-13)14(15)10-5-7-12(16)8-6-10/h2-9,14H,1H3
InChIKeyKGOVFYZKEJDSJG-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
CID 63436948
(R)-(4-chlorophenyl)-(3-methoxyphenyl)methanol
CID 7146657
(S)-(4-chlorophenyl)-(3-methoxyphenyl)methanol
CID 7146658
2-(4-chlorophenyl)-2-(3-methoxyphenyl)ethanamine
CID 82023304
4-[bromo-(4-chlorophenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81285176
2-[bromo(phenyl)methyl]-6-methoxynaphthalene
CID 63444351
3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene
CID 55197831
1-[(S)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642289
1-[(R)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642290
2-bromo-2-(3-methoxyphenyl)ethanol
CID 22371552
N-[(4-chlorophenyl)-(3-methoxyphenyl)methyl]propan-1-amine
CID 43494797
2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene
CID 104661798

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene?
The IUPAC name of 1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene (CID 63437203) is 1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene.
What is the SMILES notation for 1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene?
The canonical SMILES for 1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene is COc1cccc(C(Br)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene?
The InChIKey is KGOVFYZKEJDSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO/c1-17-13-4-2-3-11(9-13)14(15)10-5-7-12(16)8-6-10/h2-9,14H,1H3.
What are the key properties of 1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene?
1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene has a molecular weight of 311.61 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene is sourced from PubChem (CID 63437203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).