3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene

C12H6Br2F4S — CID 80536997

IUPAC3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
SMILESFc1c(C(Br)c2sccc2Br)cccc1C(F)(F)F
InChIInChI=1S/C12H6Br2F4S/c13-8-4-5-19-11(8)9(14)6-2-1-3-7(10(6)15)12(16,17)18/h1-5,9H
InChIKeyAWKCQYPVBPENDJ-UHFFFAOYSA-N
MW418.05 g/mol
LogP6.15
Rot. Bonds2

About 3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene

3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene (PubChem CID 80536997) has the molecular formula C12H6Br2F4S and a molecular weight of 418.05 g/mol. Its IUPAC name is 3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
PubChem CID80536997
Molecular FormulaC12H6Br2F4S
Molecular Weight418.05 g/mol
Exact Mass415.85
IUPAC Name3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
SMILESFc1c(C(Br)c2sccc2Br)cccc1C(F)(F)F
InChIInChI=1S/C12H6Br2F4S/c13-8-4-5-19-11(8)9(14)6-2-1-3-7(10(6)15)12(16,17)18/h1-5,9H
InChIKeyAWKCQYPVBPENDJ-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.05
LogP ≤ 56.15
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

1-(dibromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 175976807
N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80536090
(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methanol
CID 106644525
3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene
CID 80537224
3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene
CID 80537168
1-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)benzene;hydrofluoride
CID 174776412
2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
CID 80534598
(3-bromo-2-fluorophenyl)-[2-(trifluoromethyl)phenyl]methanol
CID 106644358
1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one
CID 151614865
3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene
CID 65278876
1-(3-bromothiophen-2-yl)-1-(2,3-difluorophenyl)-N-methylmethanamine
CID 80534877
(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-phenylmethanol
CID 162539234

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene?
The IUPAC name of 3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene (CID 80536997) is 3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene.
What is the SMILES notation for 3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene?
The canonical SMILES for 3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene is Fc1c(C(Br)c2sccc2Br)cccc1C(F)(F)F.
What is the InChIKey of 3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene?
The InChIKey is AWKCQYPVBPENDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2F4S/c13-8-4-5-19-11(8)9(14)6-2-1-3-7(10(6)15)12(16,17)18/h1-5,9H.
What are the key properties of 3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene?
3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene has a molecular weight of 418.05 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene is sourced from PubChem (CID 80536997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).