2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene

C12H6Br2ClF3OS — CID 116629181

IUPAC2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
SMILESFC(F)(F)Oc1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C12H6Br2ClF3OS/c13-8-5-9(20-11(8)14)10(15)6-1-3-7(4-2-6)19-12(16,17)18/h1-5,10H
InChIKeyNIEOPWLWJSSDTC-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.50
Rot. Bonds3

About 2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene

2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene (PubChem CID 116629181) has the molecular formula C12H6Br2ClF3OS and a molecular weight of 450.50 g/mol. Its IUPAC name is 2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
PubChem CID116629181
Molecular FormulaC12H6Br2ClF3OS
Molecular Weight450.50 g/mol
Exact Mass447.81
IUPAC Name2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
SMILESFC(F)(F)Oc1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C12H6Br2ClF3OS/c13-8-5-9(20-11(8)14)10(15)6-1-3-7(4-2-6)19-12(16,17)18/h1-5,10H
InChIKeyNIEOPWLWJSSDTC-UHFFFAOYSA-N
XLogP6.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.50
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

2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
CID 80534130
2,3-dibromo-5-[chloro-(4-fluorophenyl)methyl]thiophene
CID 80534336
2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
CID 116629141
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087
3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene
CID 116629168
(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 115854014
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628654
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene
CID 79997174
3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
CID 102835667
2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene
CID 80534556
2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
CID 80534598

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene (CID 116629181) is 2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene is FC(F)(F)Oc1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene?
The InChIKey is NIEOPWLWJSSDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2ClF3OS/c13-8-5-9(20-11(8)14)10(15)6-1-3-7(4-2-6)19-12(16,17)18/h1-5,10H.
What are the key properties of 2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene?
2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene has a molecular weight of 450.50 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene is sourced from PubChem (CID 116629181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).