2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene

C12H9ClF2S — CID 61082711

IUPAC2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene
SMILESCc1ccc(C(Cl)c2cc(F)cc(F)c2)s1
InChIInChI=1S/C12H9ClF2S/c1-7-2-3-11(16-7)12(13)8-4-9(14)6-10(15)5-8/h2-6,12H,1H3
InChIKeyYQFNGAYZVHNPHQ-UHFFFAOYSA-N
MW258.72 g/mol
LogP4.66
Rot. Bonds2

About 2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene

2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene (PubChem CID 61082711) has the molecular formula C12H9ClF2S and a molecular weight of 258.72 g/mol. Its IUPAC name is 2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene
PubChem CID61082711
Molecular FormulaC12H9ClF2S
Molecular Weight258.72 g/mol
Exact Mass258.01
IUPAC Name2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene
SMILESCc1ccc(C(Cl)c2cc(F)cc(F)c2)s1
InChIInChI=1S/C12H9ClF2S/c1-7-2-3-11(16-7)12(13)8-4-9(14)6-10(15)5-8/h2-6,12H,1H3
InChIKeyYQFNGAYZVHNPHQ-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

2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene
CID 63431013
2-[chloro-(3-fluorophenyl)methyl]-5-methylthiophene
CID 61082525
2-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]-5-methylthiophene
CID 106879791
2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
CID 81104807
3-[chloro-(5-methylthiophen-2-yl)methyl]furan
CID 61082359
2-[chloro-(2-fluorophenyl)methyl]-5-methylthiophene
CID 61082346
2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene
CID 63429994
2-[chloro-(3-fluorothiophen-2-yl)methyl]-5-methylthiophene
CID 130594314
2-[chloro-(2,3-difluorophenyl)methyl]-5-methylthiophene
CID 62660757
2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene
CID 61082520
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
CID 55199246
3-bromo-2-[chloro-(5-methylthiophen-2-yl)methyl]-5-methylthiophene
CID 65278499

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene?
The IUPAC name of 2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene (CID 61082711) is 2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene?
The canonical SMILES for 2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene is Cc1ccc(C(Cl)c2cc(F)cc(F)c2)s1.
What is the InChIKey of 2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene?
The InChIKey is YQFNGAYZVHNPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2S/c1-7-2-3-11(16-7)12(13)8-4-9(14)6-10(15)5-8/h2-6,12H,1H3.
What are the key properties of 2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene?
2-[chloro-(3,5-difluorophenyl)methyl]-5-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 2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 61082711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).