2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene

C16H17ClF2S — CID 82816269

IUPAC2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene
SMILESCc1ccc(F)c(C(Cl)c2ccc(C(C)(C)C)s2)c1F
InChIInChI=1S/C16H17ClF2S/c1-9-5-6-10(18)13(15(9)19)14(17)11-7-8-12(20-11)16(2,3)4/h5-8,14H,1-4H3
InChIKeyWLYXXAFGGWBUSA-UHFFFAOYSA-N
MW314.83 g/mol
LogP5.96
Rot. Bonds2

About 2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene

2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene (PubChem CID 82816269) has the molecular formula C16H17ClF2S and a molecular weight of 314.83 g/mol. Its IUPAC name is 2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene
PubChem CID82816269
Molecular FormulaC16H17ClF2S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Name2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene
SMILESCc1ccc(F)c(C(Cl)c2ccc(C(C)(C)C)s2)c1F
InChIInChI=1S/C16H17ClF2S/c1-9-5-6-10(18)13(15(9)19)14(17)11-7-8-12(20-11)16(2,3)4/h5-8,14H,1-4H3
InChIKeyWLYXXAFGGWBUSA-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.83
LogP ≤ 55.96
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-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene?
The IUPAC name of 2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene (CID 82816269) is 2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene.
What is the SMILES notation for 2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene?
The canonical SMILES for 2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene is Cc1ccc(F)c(C(Cl)c2ccc(C(C)(C)C)s2)c1F.
What is the InChIKey of 2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene?
The InChIKey is WLYXXAFGGWBUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2S/c1-9-5-6-10(18)13(15(9)19)14(17)11-7-8-12(20-11)16(2,3)4/h5-8,14H,1-4H3.
What are the key properties of 2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene?
2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene has a molecular weight of 314.83 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene is sourced from PubChem (CID 82816269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).