2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene

C17H17F3OS — CID 174243522

IUPAC2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCC1Cc2cc(-c3ccc(OCCCF)c(F)c3F)sc2C1
InChIInChI=1S/C17H17F3OS/c1-10-7-11-9-15(22-14(11)8-10)12-3-4-13(17(20)16(12)19)21-6-2-5-18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyWWDYQOXMMHHZGV-UHFFFAOYSA-N
MW326.38 g/mol
LogP5.17
Rot. Bonds5

About 2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene

2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 174243522) has the molecular formula C17H17F3OS and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID174243522
Molecular FormulaC17H17F3OS
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCC1Cc2cc(-c3ccc(OCCCF)c(F)c3F)sc2C1
InChIInChI=1S/C17H17F3OS/c1-10-7-11-9-15(22-14(11)8-10)12-3-4-13(17(20)16(12)19)21-6-2-5-18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyWWDYQOXMMHHZGV-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 171813019
2-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 171813102
2,3-difluoro-1-(3-fluoropropoxy)-4-propan-2-yloxybenzene
CID 170380810
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-propoxybenzene
CID 59874030
1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
CID 153282559
1-(3,4-difluorophenyl)-2,3-difluoro-4-propoxybenzene
CID 134386235
3-(4-butoxy-2,3-difluorophenyl)-6-[2-(4-methylcyclohexyl)ethyl]pyridazine
CID 139778925
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310
3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol
CID 148736390
2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-5-propylthiophene
CID 143775720
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 118191581

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 174243522) is 2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene is CC1Cc2cc(-c3ccc(OCCCF)c(F)c3F)sc2C1.
What is the InChIKey of 2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is WWDYQOXMMHHZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3OS/c1-10-7-11-9-15(22-14(11)8-10)12-3-4-13(17(20)16(12)19)21-6-2-5-18/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene?
2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 326.38 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(3-fluoropropoxy)phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 174243522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).