2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene

C16H12BrClS — CID 79596914

IUPAC2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene
SMILESCc1ccc(C(Br)c2ccc(Cl)c3ccccc23)s1
InChIInChI=1S/C16H12BrClS/c1-10-6-9-15(19-10)16(17)13-7-8-14(18)12-5-3-2-4-11(12)13/h2-9,16H,1H3
InChIKeyMHZQMQSFVRXGFF-UHFFFAOYSA-N
MW351.70 g/mol
LogP6.35
Rot. Bonds2

About 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene

2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene (PubChem CID 79596914) has the molecular formula C16H12BrClS and a molecular weight of 351.70 g/mol. Its IUPAC name is 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene
PubChem CID79596914
Molecular FormulaC16H12BrClS
Molecular Weight351.70 g/mol
Exact Mass349.95
IUPAC Name2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene
SMILESCc1ccc(C(Br)c2ccc(Cl)c3ccccc23)s1
InChIInChI=1S/C16H12BrClS/c1-10-6-9-15(19-10)16(17)13-7-8-14(18)12-5-3-2-4-11(12)13/h2-9,16H,1H3
InChIKeyMHZQMQSFVRXGFF-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.70
LogP ≤ 56.35
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

2-[bromo-(4-chloronaphthalen-1-yl)methyl]thiophene
CID 79596911
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-5-methylthiophene
CID 63435870
1-[bromo-(3,5-dimethylphenyl)methyl]-4-chloronaphthalene
CID 79593024
1-[bromo-(2-chloro-4-methylphenyl)methyl]-4-chloronaphthalene
CID 106863195
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene
CID 107991587
2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
CID 61085099
1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloronaphthalene
CID 79592838
1-[bromo-(4-chlorophenyl)methyl]-4-chloronaphthalene
CID 79597605
1-[bromo-(3,5-dichlorophenyl)methyl]-4-chloronaphthalene
CID 79593014
3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440541
1-(1-bromo-2,2-dimethylpropyl)-4-chloronaphthalene
CID 79597822
2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene
CID 79755175

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene?
The IUPAC name of 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene (CID 79596914) is 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene.
What is the SMILES notation for 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene?
The canonical SMILES for 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene is Cc1ccc(C(Br)c2ccc(Cl)c3ccccc23)s1.
What is the InChIKey of 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene?
The InChIKey is MHZQMQSFVRXGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClS/c1-10-6-9-15(19-10)16(17)13-7-8-14(18)12-5-3-2-4-11(12)13/h2-9,16H,1H3.
What are the key properties of 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene?
2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene has a molecular weight of 351.70 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene is sourced from PubChem (CID 79596914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).