2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene

C13H11BrF2OS — CID 63435734

IUPAC2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene
SMILESCc1ccc(C(Br)c2ccccc2OC(F)F)s1
InChIInChI=1S/C13H11BrF2OS/c1-8-6-7-11(18-8)12(14)9-4-2-3-5-10(9)17-13(15)16/h2-7,12-13H,1H3
InChIKeyBIHLJEMCAODCNJ-UHFFFAOYSA-N
MW333.20 g/mol
LogP5.14
Rot. Bonds4

About 2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene

2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene (PubChem CID 63435734) has the molecular formula C13H11BrF2OS and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene
PubChem CID63435734
Molecular FormulaC13H11BrF2OS
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Name2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene
SMILESCc1ccc(C(Br)c2ccccc2OC(F)F)s1
InChIInChI=1S/C13H11BrF2OS/c1-8-6-7-11(18-8)12(14)9-4-2-3-5-10(9)17-13(15)16/h2-7,12-13H,1H3
InChIKeyBIHLJEMCAODCNJ-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.20
LogP ≤ 55.14
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-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
CID 61085099
[2-(difluoromethoxy)phenyl]-(5-methylthiophen-2-yl)methanol
CID 61101714
1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene
CID 63443290
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylthiophene
CID 63435888
(5-bromothiophen-2-yl)-[2-(difluoromethoxy)phenyl]methanamine
CID 61102058
(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methanol
CID 65278800
3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
CID 63441360
[2-(difluoromethoxy)phenyl]-(2,5-dimethylthiophen-3-yl)methanamine
CID 43322455
3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene
CID 55199092
3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440541
2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene
CID 79596914
1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene
CID 107477463

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene?
The IUPAC name of 2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene (CID 63435734) is 2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene.
What is the SMILES notation for 2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene?
The canonical SMILES for 2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene is Cc1ccc(C(Br)c2ccccc2OC(F)F)s1.
What is the InChIKey of 2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene?
The InChIKey is BIHLJEMCAODCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2OS/c1-8-6-7-11(18-8)12(14)9-4-2-3-5-10(9)17-13(15)16/h2-7,12-13H,1H3.
What are the key properties of 2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene?
2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene has a molecular weight of 333.20 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene is sourced from PubChem (CID 63435734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).