4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene

C12H8BrClF2OS — CID 79888273

IUPAC4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene
SMILESFc1cc(CCl)cc(F)c1OCc1cc(Br)cs1
InChIInChI=1S/C12H8BrClF2OS/c13-8-3-9(18-6-8)5-17-12-10(15)1-7(4-14)2-11(12)16/h1-3,6H,4-5H2
InChIKeyPNFCDLXNWJKPPB-UHFFFAOYSA-N
MW353.62 g/mol
LogP5.11
Rot. Bonds4

About 4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene

4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene (PubChem CID 79888273) has the molecular formula C12H8BrClF2OS and a molecular weight of 353.62 g/mol. Its IUPAC name is 4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene.

Molecular Properties

Compound Name4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene
PubChem CID79888273
Molecular FormulaC12H8BrClF2OS
Molecular Weight353.62 g/mol
Exact Mass351.91
IUPAC Name4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene
SMILESFc1cc(CCl)cc(F)c1OCc1cc(Br)cs1
InChIInChI=1S/C12H8BrClF2OS/c13-8-3-9(18-6-8)5-17-12-10(15)1-7(4-14)2-11(12)16/h1-3,6H,4-5H2
InChIKeyPNFCDLXNWJKPPB-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.62
LogP ≤ 55.11
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

2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79888610
4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene
CID 63535500
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891772
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]butan-2-amine
CID 79882803
2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene
CID 79887498
5-(chloromethyl)-1,3-difluoro-2-[(4-fluorophenyl)methoxy]benzene
CID 79888109
5-(chloromethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79887883
5-(chloromethyl)-2-[(2,6-difluorophenyl)methoxy]-1,3-difluorobenzene
CID 114930615
4-bromo-2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]thiophene
CID 63535667
2-[2-(4-bromophenoxy)ethoxy]-5-(chloromethyl)-1,3-difluorobenzene
CID 79881325
4-bromo-2-[(2,6-dimethylphenoxy)methyl]thiophene
CID 63457355
4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene
CID 63534490

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene?
The IUPAC name of 4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene (CID 79888273) is 4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene.
What is the SMILES notation for 4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene?
The canonical SMILES for 4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene is Fc1cc(CCl)cc(F)c1OCc1cc(Br)cs1.
What is the InChIKey of 4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene?
The InChIKey is PNFCDLXNWJKPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF2OS/c13-8-3-9(18-6-8)5-17-12-10(15)1-7(4-14)2-11(12)16/h1-3,6H,4-5H2.
What are the key properties of 4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene?
4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene has a molecular weight of 353.62 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene is sourced from PubChem (CID 79888273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).