3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene

C13H11Cl2FS — CID 80640930

IUPAC3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene
SMILESCc1cc(C(Cl)c2sccc2Cl)cc(C)c1F
InChIInChI=1S/C13H11Cl2FS/c1-7-5-9(6-8(2)12(7)16)11(15)13-10(14)3-4-17-13/h3-6,11H,1-2H3
InChIKeyZAVHJQKOUGFOOC-UHFFFAOYSA-N
MW289.20 g/mol
LogP5.49
Rot. Bonds2

About 3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene

3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene (PubChem CID 80640930) has the molecular formula C13H11Cl2FS and a molecular weight of 289.20 g/mol. Its IUPAC name is 3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene
PubChem CID80640930
Molecular FormulaC13H11Cl2FS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene
SMILESCc1cc(C(Cl)c2sccc2Cl)cc(C)c1F
InChIInChI=1S/C13H11Cl2FS/c1-7-5-9(6-8(2)12(7)16)11(15)13-10(14)3-4-17-13/h3-6,11H,1-2H3
InChIKeyZAVHJQKOUGFOOC-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.20
LogP ≤ 55.49
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

2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-3-methoxythiophene
CID 81124104
2-[chloro-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 80530251
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene
CID 81476818
2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene
CID 80530319
3-chloro-2-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene
CID 80530635
3-chloro-2-[chloro-(2-fluoro-4-methylphenyl)methyl]thiophene
CID 80530320
2-chloro-5-[chloro-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 102764724
(3-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methanamine
CID 80529677
3-chloro-2-[chloro-(4-iodophenyl)methyl]thiophene
CID 80530382
4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene
CID 79684320
3-chloro-2-[chloro-(2-chloro-4-methylphenyl)methyl]thiophene
CID 106863217
3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene
CID 80530507

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene?
The IUPAC name of 3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene (CID 80640930) is 3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene.
What is the SMILES notation for 3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene?
The canonical SMILES for 3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene is Cc1cc(C(Cl)c2sccc2Cl)cc(C)c1F.
What is the InChIKey of 3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene?
The InChIKey is ZAVHJQKOUGFOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FS/c1-7-5-9(6-8(2)12(7)16)11(15)13-10(14)3-4-17-13/h3-6,11H,1-2H3.
What are the key properties of 3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene?
3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene has a molecular weight of 289.20 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene is sourced from PubChem (CID 80640930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).