3-(difluoromethyl)-5,6-difluoro-1-benzothiophene

C9H4F4S — CID 131029323

IUPAC3-(difluoromethyl)-5,6-difluoro-1-benzothiophene
SMILESFc1cc2scc(C(F)F)c2cc1F
InChIInChI=1S/C9H4F4S/c10-6-1-4-5(9(12)13)3-14-8(4)2-7(6)11/h1-3,9H
InChIKeyCDYHDPISELZRAB-UHFFFAOYSA-N
MW220.19 g/mol
LogP4.12
Rot. Bonds1

About 3-(difluoromethyl)-5,6-difluoro-1-benzothiophene

3-(difluoromethyl)-5,6-difluoro-1-benzothiophene (PubChem CID 131029323) has the molecular formula C9H4F4S and a molecular weight of 220.19 g/mol. Its IUPAC name is 3-(difluoromethyl)-5,6-difluoro-1-benzothiophene.

Molecular Properties

Compound Name3-(difluoromethyl)-5,6-difluoro-1-benzothiophene
PubChem CID131029323
Molecular FormulaC9H4F4S
Molecular Weight220.19 g/mol
Exact Mass220.00
IUPAC Name3-(difluoromethyl)-5,6-difluoro-1-benzothiophene
SMILESFc1cc2scc(C(F)F)c2cc1F
InChIInChI=1S/C9H4F4S/c10-6-1-4-5(9(12)13)3-14-8(4)2-7(6)11/h1-3,9H
InChIKeyCDYHDPISELZRAB-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(difluoromethyl)-5-fluoro-3-methyl-1-benzothiophene
CID 131033968
6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol
CID 130839684
6-(difluoromethyl)-3-fluoro-1-benzothiophen-5-ol
CID 130788372
3-(difluoromethyl)-4-fluoro-6-methyl-1-benzothiophene
CID 130805378
3-(bromomethyl)-5,6-difluoro-1-benzothiophene
CID 130855657
3-(1-fluoroethyl)-1-benzothiophen-5-ol
CID 84666921
3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol
CID 130803205
5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol
CID 131146110
6-(difluoromethyl)-3-iodo-1-benzothiophen-5-amine
CID 130839743
6-fluoro-3,5-dimethyl-1-benzothiophene
CID 89233564
5,7-dichloro-3-(difluoromethyl)-1-benzothiophene
CID 131198019
5-chloro-3-(difluoromethyl)-4-fluoro-1-benzothiophene
CID 131001333

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5,6-difluoro-1-benzothiophene?
The IUPAC name of 3-(difluoromethyl)-5,6-difluoro-1-benzothiophene (CID 131029323) is 3-(difluoromethyl)-5,6-difluoro-1-benzothiophene.
What is the SMILES notation for 3-(difluoromethyl)-5,6-difluoro-1-benzothiophene?
The canonical SMILES for 3-(difluoromethyl)-5,6-difluoro-1-benzothiophene is Fc1cc2scc(C(F)F)c2cc1F.
What is the InChIKey of 3-(difluoromethyl)-5,6-difluoro-1-benzothiophene?
The InChIKey is CDYHDPISELZRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4S/c10-6-1-4-5(9(12)13)3-14-8(4)2-7(6)11/h1-3,9H.
What are the key properties of 3-(difluoromethyl)-5,6-difluoro-1-benzothiophene?
3-(difluoromethyl)-5,6-difluoro-1-benzothiophene has a molecular weight of 220.19 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5,6-difluoro-1-benzothiophene is sourced from PubChem (CID 131029323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).