4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene

C16H12BrClOS — CID 63534351

IUPAC4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene
SMILESClCc1c(OCc2cc(Br)cs2)ccc2ccccc12
InChIInChI=1S/C16H12BrClOS/c17-12-7-13(20-10-12)9-19-16-6-5-11-3-1-2-4-14(11)15(16)8-18/h1-7,10H,8-9H2
InChIKeyPREZHAYACDWVTI-UHFFFAOYSA-N
MW367.70 g/mol
LogP5.98
Rot. Bonds4

About 4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene

4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene (PubChem CID 63534351) has the molecular formula C16H12BrClOS and a molecular weight of 367.70 g/mol. Its IUPAC name is 4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene.

Molecular Properties

Compound Name4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene
PubChem CID63534351
Molecular FormulaC16H12BrClOS
Molecular Weight367.70 g/mol
Exact Mass365.95
IUPAC Name4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene
SMILESClCc1c(OCc2cc(Br)cs2)ccc2ccccc12
InChIInChI=1S/C16H12BrClOS/c17-12-7-13(20-10-12)9-19-16-6-5-11-3-1-2-4-14(11)15(16)8-18/h1-7,10H,8-9H2
InChIKeyPREZHAYACDWVTI-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.70
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene
CID 63534490
1-(chloromethyl)-2-[(3-chlorophenyl)methoxy]naphthalene
CID 43505675
(1S)-1-[1-[(4-bromothiophen-2-yl)methoxy]naphthalen-2-yl]ethanamine
CID 63368464
4-bromo-2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]thiophene
CID 63535667
4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene
CID 63536703
4-bromo-2-[(2-phenylphenoxy)methyl]thiophene
CID 63458851
1-(chloromethyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 43505685
4-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]oxane
CID 62385709
1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene
CID 104648105
4-bromo-2-[(2,6-dimethylphenoxy)methyl]thiophene
CID 63457355
4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene
CID 63535500
4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene
CID 79888273

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene?
The IUPAC name of 4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene (CID 63534351) is 4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene.
What is the SMILES notation for 4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene?
The canonical SMILES for 4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene is ClCc1c(OCc2cc(Br)cs2)ccc2ccccc12.
What is the InChIKey of 4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene?
The InChIKey is PREZHAYACDWVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClOS/c17-12-7-13(20-10-12)9-19-16-6-5-11-3-1-2-4-14(11)15(16)8-18/h1-7,10H,8-9H2.
What are the key properties of 4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene?
4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene has a molecular weight of 367.70 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene is sourced from PubChem (CID 63534351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).