2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

C15H13BrF2S — CID 79730614

IUPAC2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCc1cc(C(Br)c2cc3c(s2)CCC3)c(F)cc1F
InChIInChI=1S/C15H13BrF2S/c1-8-5-10(12(18)7-11(8)17)15(16)14-6-9-3-2-4-13(9)19-14/h5-7,15H,2-4H2,1H3
InChIKeyNSYGUUUXKLTUAK-UHFFFAOYSA-N
MW343.24 g/mol
LogP5.31
Rot. Bonds2

About 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 79730614) has the molecular formula C15H13BrF2S and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID79730614
Molecular FormulaC15H13BrF2S
Molecular Weight343.24 g/mol
Exact Mass341.99
IUPAC Name2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCc1cc(C(Br)c2cc3c(s2)CCC3)c(F)cc1F
InChIInChI=1S/C15H13BrF2S/c1-8-5-10(12(18)7-11(8)17)15(16)14-6-9-3-2-4-13(9)19-14/h5-7,15H,2-4H2,1H3
InChIKeyNSYGUUUXKLTUAK-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.24
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 79730614) is 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is Cc1cc(C(Br)c2cc3c(s2)CCC3)c(F)cc1F.
What is the InChIKey of 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is NSYGUUUXKLTUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2S/c1-8-5-10(12(18)7-11(8)17)15(16)14-6-9-3-2-4-13(9)19-14/h5-7,15H,2-4H2,1H3.
What are the key properties of 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 343.24 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 79730614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).