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

C12H7Br2ClF2OS — CID 80532648

IUPAC2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene
SMILESFC(F)Oc1ccc(C(Br)c2cc(Cl)c(Br)s2)cc1
InChIInChI=1S/C12H7Br2ClF2OS/c13-10(9-5-8(15)11(14)19-9)6-1-3-7(4-2-6)18-12(16)17/h1-5,10,12H
InChIKeyDNUCJXHTDYQXDG-UHFFFAOYSA-N
MW432.51 g/mol
LogP6.25
Rot. Bonds4

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

2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene (PubChem CID 80532648) has the molecular formula C12H7Br2ClF2OS and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene
PubChem CID80532648
Molecular FormulaC12H7Br2ClF2OS
Molecular Weight432.51 g/mol
Exact Mass429.82
IUPAC Name2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene
SMILESFC(F)Oc1ccc(C(Br)c2cc(Cl)c(Br)s2)cc1
InChIInChI=1S/C12H7Br2ClF2OS/c13-10(9-5-8(15)11(14)19-9)6-1-3-7(4-2-6)18-12(16)17/h1-5,10,12H
InChIKeyDNUCJXHTDYQXDG-UHFFFAOYSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 56.25
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

5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-2-chloro-3-methylthiophene
CID 102764917
2-bromo-5-[bromo-(4-chloro-3-fluorophenyl)methyl]-3-chlorothiophene
CID 107992049
2-bromo-5-[bromo-(3-chloro-4-fluorophenyl)methyl]-3-chlorothiophene
CID 82879819
2-bromo-5-[bromo-(3-chloro-4-iodophenyl)methyl]-3-chlorothiophene
CID 103211270
2-[bromo-(5-bromo-4-chlorothiophen-2-yl)methyl]-5-chlorofuran
CID 106689187
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628654
3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
CID 102835667
2-bromo-5-[bromo-(2,4-difluorophenyl)methyl]-3-chlorothiophene
CID 80533517
2-bromo-5-[bromo-(2-bromo-6-fluorophenyl)methyl]-3-chlorothiophene
CID 114560717
1-(5-bromo-4-chlorothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 80530820
2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene
CID 80533320
2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene
CID 106863221

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene?
The IUPAC name of 2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene (CID 80532648) is 2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene.
What is the SMILES notation for 2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene?
The canonical SMILES for 2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene is FC(F)Oc1ccc(C(Br)c2cc(Cl)c(Br)s2)cc1.
What is the InChIKey of 2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene?
The InChIKey is DNUCJXHTDYQXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2ClF2OS/c13-10(9-5-8(15)11(14)19-9)6-1-3-7(4-2-6)18-12(16)17/h1-5,10,12H.
What are the key properties of 2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene?
2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene has a molecular weight of 432.51 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[bromo-[4-(difluoromethoxy)phenyl]methyl]-3-chlorothiophene is sourced from PubChem (CID 80532648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).