2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene

C11H5Br2ClF2S — CID 80641887

IUPAC2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene
SMILESFc1cc(C(Br)c2sccc2Cl)c(F)cc1Br
InChIInChI=1S/C11H5Br2ClF2S/c12-6-4-8(15)5(3-9(6)16)10(13)11-7(14)1-2-17-11/h1-4,10H
InChIKeyBPXMBPMKHDXPGH-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.93
Rot. Bonds2

About 2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene

2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene (PubChem CID 80641887) has the molecular formula C11H5Br2ClF2S and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene
PubChem CID80641887
Molecular FormulaC11H5Br2ClF2S
Molecular Weight402.49 g/mol
Exact Mass399.81
IUPAC Name2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene
SMILESFc1cc(C(Br)c2sccc2Cl)c(F)cc1Br
InChIInChI=1S/C11H5Br2ClF2S/c12-6-4-8(15)5(3-9(6)16)10(13)11-7(14)1-2-17-11/h1-4,10H
InChIKeyBPXMBPMKHDXPGH-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene
CID 80531659
6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 80642266
2-[bromo-(5-bromo-2-methylphenyl)methyl]-3-chlorothiophene
CID 80531892
(4-chloro-2-fluorophenyl)-(3-chlorothiophen-2-yl)methanol
CID 80530486
(4-bromo-3-fluorophenyl)-(3-chlorothiophen-2-yl)methanamine
CID 80529738
(2-bromo-5-chlorophenyl)-(3-chlorothiophen-2-yl)methanol
CID 107359087
7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene
CID 81148280
(5-chloro-2-fluorophenyl)-(3-chlorothiophen-2-yl)methanol
CID 80529355
1-(5-bromo-2-fluorophenyl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 80529266
(3-chlorothiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methanol
CID 80641878
(3-chlorothiophen-2-yl)-(2,5-difluoro-4-methylphenyl)methanamine
CID 80644112
(5-bromo-2-chlorophenyl)-(3-chlorothiophen-2-yl)methanol
CID 80530430

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene?
The IUPAC name of 2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene (CID 80641887) is 2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene.
What is the SMILES notation for 2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene?
The canonical SMILES for 2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene is Fc1cc(C(Br)c2sccc2Cl)c(F)cc1Br.
What is the InChIKey of 2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene?
The InChIKey is BPXMBPMKHDXPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Br2ClF2S/c12-6-4-8(15)5(3-9(6)16)10(13)11-7(14)1-2-17-11/h1-4,10H.
What are the key properties of 2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene?
2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene has a molecular weight of 402.49 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene is sourced from PubChem (CID 80641887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).