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

C13H11ClFIS — CID 79684320

IUPAC4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene
SMILESCc1cc(C(Cl)c2csc(I)c2)cc(C)c1F
InChIInChI=1S/C13H11ClFIS/c1-7-3-9(4-8(2)13(7)15)12(14)10-5-11(16)17-6-10/h3-6,12H,1-2H3
InChIKeyQEVPELQDPZBSSB-UHFFFAOYSA-N
MW380.65 g/mol
LogP5.44
Rot. Bonds2

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

4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene (PubChem CID 79684320) has the molecular formula C13H11ClFIS and a molecular weight of 380.65 g/mol. Its IUPAC name is 4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene.

Molecular Properties

Compound Name4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene
PubChem CID79684320
Molecular FormulaC13H11ClFIS
Molecular Weight380.65 g/mol
Exact Mass379.93
IUPAC Name4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene
SMILESCc1cc(C(Cl)c2csc(I)c2)cc(C)c1F
InChIInChI=1S/C13H11ClFIS/c1-7-3-9(4-8(2)13(7)15)12(14)10-5-11(16)17-6-10/h3-6,12H,1-2H3
InChIKeyQEVPELQDPZBSSB-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene
CID 79683826
4-[chloro-(4-chlorophenyl)methyl]-2-iodothiophene
CID 79684464
4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene
CID 79743303
5-[chloro-(3,5-dibromophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 107980953
3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene
CID 80640930
4-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-2-iodothiophene
CID 107477290
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]furan
CID 65296654
4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene
CID 81050515
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-3-methoxythiophene
CID 81124104
2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene
CID 79683590
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816267
(5-fluoro-2-methylphenyl)-(5-iodothiophen-3-yl)methanol
CID 115793727

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene?
The IUPAC name of 4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene (CID 79684320) is 4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene.
What is the SMILES notation for 4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene?
The canonical SMILES for 4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene is Cc1cc(C(Cl)c2csc(I)c2)cc(C)c1F.
What is the InChIKey of 4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene?
The InChIKey is QEVPELQDPZBSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFIS/c1-7-3-9(4-8(2)13(7)15)12(14)10-5-11(16)17-6-10/h3-6,12H,1-2H3.
What are the key properties of 4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene?
4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene has a molecular weight of 380.65 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene is sourced from PubChem (CID 79684320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).