3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene

C12H9ClF2S — CID 79807495

IUPAC3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Cl)c1ccc(F)cc1F
InChIInChI=1S/C12H9ClF2S/c1-7-5-16-6-10(7)12(13)9-3-2-8(14)4-11(9)15/h2-6,12H,1H3
InChIKeyOQWDHGSMNCUEGJ-UHFFFAOYSA-N
MW258.72 g/mol
LogP4.66
Rot. Bonds2

About 3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene

3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene (PubChem CID 79807495) has the molecular formula C12H9ClF2S and a molecular weight of 258.72 g/mol. Its IUPAC name is 3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene
PubChem CID79807495
Molecular FormulaC12H9ClF2S
Molecular Weight258.72 g/mol
Exact Mass258.01
IUPAC Name3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Cl)c1ccc(F)cc1F
InChIInChI=1S/C12H9ClF2S/c1-7-5-16-6-10(7)12(13)9-3-2-8(14)4-11(9)15/h2-6,12H,1H3
InChIKeyOQWDHGSMNCUEGJ-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[chloro-(2,4-difluorophenyl)methyl]-2,4-difluorobenzene
CID 61086405
1-[chloro-(5-chloro-2-methylphenyl)methyl]-2,4-difluorobenzene
CID 82890318
3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene
CID 79807821
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63434008
2-[chloro-(2,4-difluorophenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816483
3-[chloro-(2,4-difluorophenyl)methyl]-2,5-dimethylfuran
CID 61084571
(2,5-difluorophenyl)-(4-methylthiophen-3-yl)methanamine
CID 79802254
1-[chloro-(2,4-difluorophenyl)methyl]-2,3,4-trifluorobenzene
CID 79756723
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2,4-difluorobenzene
CID 63433476
1-bromo-2-[chloro-(2,4-difluorophenyl)methyl]-4-fluorobenzene
CID 63433650
1-[chloro-(2,4-difluorophenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62866237
2-chloro-5-[chloro-(4-methylthiophen-3-yl)methyl]thiophene
CID 79808536

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene?
The IUPAC name of 3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene (CID 79807495) is 3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene.
What is the SMILES notation for 3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene?
The canonical SMILES for 3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene is Cc1cscc1C(Cl)c1ccc(F)cc1F.
What is the InChIKey of 3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene?
The InChIKey is OQWDHGSMNCUEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2S/c1-7-5-16-6-10(7)12(13)9-3-2-8(14)4-11(9)15/h2-6,12H,1H3.
What are the key properties of 3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene?
3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene has a molecular weight of 258.72 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene is sourced from PubChem (CID 79807495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).