3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene

C12H9BrClFS — CID 63543941

IUPAC3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene
SMILESFc1cccc(Cl)c1C(Br)Cc1ccsc1
InChIInChI=1S/C12H9BrClFS/c13-9(6-8-4-5-16-7-8)12-10(14)2-1-3-11(12)15/h1-5,7,9H,6H2
InChIKeyPOWDDTASHSXZQN-UHFFFAOYSA-N
MW319.63 g/mol
LogP5.22
Rot. Bonds3

About 3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene

3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene (PubChem CID 63543941) has the molecular formula C12H9BrClFS and a molecular weight of 319.63 g/mol. Its IUPAC name is 3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene.

Molecular Properties

Compound Name3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene
PubChem CID63543941
Molecular FormulaC12H9BrClFS
Molecular Weight319.63 g/mol
Exact Mass317.93
IUPAC Name3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene
SMILESFc1cccc(Cl)c1C(Br)Cc1ccsc1
InChIInChI=1S/C12H9BrClFS/c13-9(6-8-4-5-16-7-8)12-10(14)2-1-3-11(12)15/h1-5,7,9H,6H2
InChIKeyPOWDDTASHSXZQN-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.63
LogP ≤ 55.22
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

3-[2-bromo-2-(2-chloro-3-fluorophenyl)ethyl]thiophene
CID 81462005
1-(2-chloro-6-fluorophenyl)-3-thiophen-3-ylpropan-2-ol
CID 55144841
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1-chloro-3-fluorobenzene
CID 63531404
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 54952882
2-[1-bromo-2-(2-chlorophenyl)ethyl]-1,3-difluorobenzene
CID 63543762
3-[2-bromo-2-(3-bromo-4-fluorophenyl)ethyl]thiophene
CID 107958002
3-(2,2-dibromoethyl)thiophene
CID 174416053
N-ethyl-1-(2-fluoro-6-methoxyphenyl)-2-thiophen-3-ylethanamine
CID 65433257
2-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]quinoline
CID 66461648
2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene
CID 65433500
1-(2-chloro-6-fluorophenyl)-3-thiophen-3-ylpropan-2-one
CID 55144449
1-(2-bromo-6-fluorophenyl)-3-thiophen-3-ylpropan-1-ol
CID 114885636

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene?
The IUPAC name of 3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene (CID 63543941) is 3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene.
What is the SMILES notation for 3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene?
The canonical SMILES for 3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene is Fc1cccc(Cl)c1C(Br)Cc1ccsc1.
What is the InChIKey of 3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene?
The InChIKey is POWDDTASHSXZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFS/c13-9(6-8-4-5-16-7-8)12-10(14)2-1-3-11(12)15/h1-5,7,9H,6H2.
What are the key properties of 3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene?
3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene has a molecular weight of 319.63 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene is sourced from PubChem (CID 63543941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).