3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene

C13H10BrClF2OS — CID 102835667

IUPAC3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
SMILESCc1sc(C(Cl)c2ccc(OC(F)F)cc2)cc1Br
InChIInChI=1S/C13H10BrClF2OS/c1-7-10(14)6-11(19-7)12(15)8-2-4-9(5-3-8)18-13(16)17/h2-6,12-13H,1H3
InChIKeyRVTOQELXEYVLLF-UHFFFAOYSA-N
MW367.64 g/mol
LogP5.75
Rot. Bonds4

About 3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene

3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene (PubChem CID 102835667) has the molecular formula C13H10BrClF2OS and a molecular weight of 367.64 g/mol. Its IUPAC name is 3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
PubChem CID102835667
Molecular FormulaC13H10BrClF2OS
Molecular Weight367.64 g/mol
Exact Mass365.93
IUPAC Name3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
SMILESCc1sc(C(Cl)c2ccc(OC(F)F)cc2)cc1Br
InChIInChI=1S/C13H10BrClF2OS/c1-7-10(14)6-11(19-7)12(15)8-2-4-9(5-3-8)18-13(16)17/h2-6,12-13H,1H3
InChIKeyRVTOQELXEYVLLF-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.64
LogP ≤ 55.75
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-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine
CID 102827223
3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
CID 107959212
3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene
CID 102835661
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
CID 102835536
2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
CID 80534130
3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene
CID 102835623
2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
CID 116629181
2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene
CID 79997174
5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-2-chloro-3-methylthiophene
CID 102764917
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene (CID 102835667) is 3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene is Cc1sc(C(Cl)c2ccc(OC(F)F)cc2)cc1Br.
What is the InChIKey of 3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene?
The InChIKey is RVTOQELXEYVLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF2OS/c1-7-10(14)6-11(19-7)12(15)8-2-4-9(5-3-8)18-13(16)17/h2-6,12-13H,1H3.
What are the key properties of 3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene?
3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene has a molecular weight of 367.64 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene is sourced from PubChem (CID 102835667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).