2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene

C12H5Br2ClF4S — CID 80534598

IUPAC2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
SMILESFc1c(C(Cl)c2cc(Br)c(Br)s2)cccc1C(F)(F)F
InChIInChI=1S/C12H5Br2ClF4S/c13-7-4-8(20-11(7)14)9(15)5-2-1-3-6(10(5)16)12(17,18)19/h1-4,9H
InChIKeyRYHDNJXUQHEPNC-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.76
Rot. Bonds2

About 2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene

2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene (PubChem CID 80534598) has the molecular formula C12H5Br2ClF4S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
PubChem CID80534598
Molecular FormulaC12H5Br2ClF4S
Molecular Weight452.49 g/mol
Exact Mass449.81
IUPAC Name2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
SMILESFc1c(C(Cl)c2cc(Br)c(Br)s2)cccc1C(F)(F)F
InChIInChI=1S/C12H5Br2ClF4S/c13-7-4-8(20-11(7)14)9(15)5-2-1-3-6(10(5)16)12(17,18)19/h1-4,9H
InChIKeyRYHDNJXUQHEPNC-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanol
CID 80532331
(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methanol
CID 80535506
2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene
CID 81477529
2,3-dibromo-5-[chloro-(5-chloro-2-fluorophenyl)methyl]thiophene
CID 80534385
2,3-dibromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]thiophene
CID 80534504
2,3-dibromo-5-[chloro-(4-fluorophenyl)methyl]thiophene
CID 80534336
1-(dibromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 175976807
2,3-dibromo-5-[chloro-(2,5-dibromothiophen-3-yl)methyl]thiophene
CID 80538783
2-bromo-5-[(3-bromo-2-fluorophenyl)-chloromethyl]thiophene
CID 107957784
3-bromo-5-[(2-bromo-3-fluorophenyl)-chloromethyl]-2-chlorothiophene
CID 102836447
2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
CID 116629181
3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
CID 80536997

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene (CID 80534598) is 2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene is Fc1c(C(Cl)c2cc(Br)c(Br)s2)cccc1C(F)(F)F.
What is the InChIKey of 2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene?
The InChIKey is RYHDNJXUQHEPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br2ClF4S/c13-7-4-8(20-11(7)14)9(15)5-2-1-3-6(10(5)16)12(17,18)19/h1-4,9H.
What are the key properties of 2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene?
2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene has a molecular weight of 452.49 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene is sourced from PubChem (CID 80534598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).