2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene

C13H12ClFS — CID 81157986

IUPAC2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Cl)c2ccccc2F)s1
InChIInChI=1S/C13H12ClFS/c1-8-7-9(2)16-13(8)12(14)10-5-3-4-6-11(10)15/h3-7,12H,1-2H3
InChIKeyBWWATQVZJUPVKY-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.83
Rot. Bonds2

About 2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene

2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene (PubChem CID 81157986) has the molecular formula C13H12ClFS and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene
PubChem CID81157986
Molecular FormulaC13H12ClFS
Molecular Weight254.76 g/mol
Exact Mass254.03
IUPAC Name2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Cl)c2ccccc2F)s1
InChIInChI=1S/C13H12ClFS/c1-8-7-9(2)16-13(8)12(14)10-5-3-4-6-11(10)15/h3-7,12H,1-2H3
InChIKeyBWWATQVZJUPVKY-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.83
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

(3,5-dimethylthiophen-2-yl)-(2-fluorophenyl)methanol
CID 81158529
2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene
CID 81158449
2-[chloro-(2-fluorophenyl)methyl]-5-methylthiophene
CID 61082346
2-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 107992088
4-[chloro-(2-fluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747229
1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61084472
2-[bromo-(5-chloro-2-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 81158655
2-[chloro-(3-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81157528
(3,5-dimethylthiophen-2-yl)-(2-methylphenyl)methanol
CID 81158627
2-[1-bromo-2-(2-fluorophenyl)ethyl]-3,5-dimethylthiophene
CID 81158746
2,5-dichloro-3-[chloro-(2-fluorophenyl)methyl]thiophene
CID 63436567
3-bromo-2-[chloro-(2-chlorophenyl)methyl]-5-methylthiophene
CID 65279022

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene (CID 81157986) is 2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Cl)c2ccccc2F)s1.
What is the InChIKey of 2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene?
The InChIKey is BWWATQVZJUPVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFS/c1-8-7-9(2)16-13(8)12(14)10-5-3-4-6-11(10)15/h3-7,12H,1-2H3.
What are the key properties of 2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene?
2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene has a molecular weight of 254.76 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene is sourced from PubChem (CID 81157986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).