3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene

C13H11BrF2OS — CID 63016507

IUPAC3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene
SMILESFC(F)Oc1cccc(C(Br)Cc2ccsc2)c1
InChIInChI=1S/C13H11BrF2OS/c14-12(6-9-4-5-18-8-9)10-2-1-3-11(7-10)17-13(15)16/h1-5,7-8,12-13H,6H2
InChIKeyZMYGMWQBMPVNAK-UHFFFAOYSA-N
MW333.20 g/mol
LogP5.03
Rot. Bonds5

About 3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene

3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene (PubChem CID 63016507) has the molecular formula C13H11BrF2OS and a molecular weight of 333.20 g/mol. Its IUPAC name is 3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene.

Molecular Properties

Compound Name3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene
PubChem CID63016507
Molecular FormulaC13H11BrF2OS
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Name3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene
SMILESFC(F)Oc1cccc(C(Br)Cc2ccsc2)c1
InChIInChI=1S/C13H11BrF2OS/c14-12(6-9-4-5-18-8-9)10-2-1-3-11(7-10)17-13(15)16/h1-5,7-8,12-13H,6H2
InChIKeyZMYGMWQBMPVNAK-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.20
LogP ≤ 55.03
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

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-thiophen-3-ylpropan-2-amine
CID 61473448
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-thiophen-3-ylpropanamide
CID 42961602
3-[2-bromo-2-(3-bromo-4-fluorophenyl)ethyl]thiophene
CID 107958002
3-[2-chloro-2-[4-(difluoromethoxy)phenyl]ethyl]thiophene
CID 63017182
1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene
CID 63542603
1-(3-phenoxyphenyl)-2-thiophen-3-ylethanol
CID 65148023
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 129188057
3-[2-bromo-2-(2-chloro-3-fluorophenyl)ethyl]thiophene
CID 81462005
2-(4-bromophenyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 61079788
3-(difluoromethoxy)-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide
CID 24514517
3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene
CID 63544455
3-[2-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiophene
CID 63543941

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene?
The IUPAC name of 3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene (CID 63016507) is 3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene.
What is the SMILES notation for 3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene?
The canonical SMILES for 3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene is FC(F)Oc1cccc(C(Br)Cc2ccsc2)c1.
What is the InChIKey of 3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene?
The InChIKey is ZMYGMWQBMPVNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2OS/c14-12(6-9-4-5-18-8-9)10-2-1-3-11(7-10)17-13(15)16/h1-5,7-8,12-13H,6H2.
What are the key properties of 3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene?
3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene has a molecular weight of 333.20 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene is sourced from PubChem (CID 63016507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).