3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium

C13H14F2NS+ — CID 69187648

IUPAC3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium
SMILESCc1sc(C)[n+](Cc2ccc(F)cc2F)c1C
InChIInChI=1S/C13H14F2NS/c1-8-9(2)17-10(3)16(8)7-11-4-5-12(14)6-13(11)15/h4-6H,7H2,1-3H3/q+1
InChIKeyJFLLHGMKMFNCLB-UHFFFAOYSA-N
MW254.32 g/mol
LogP3.29
Rot. Bonds2

About 3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium

3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium (PubChem CID 69187648) has the molecular formula C13H14F2NS+ and a molecular weight of 254.32 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium
PubChem CID69187648
Molecular FormulaC13H14F2NS+
Molecular Weight254.32 g/mol
Exact Mass254.08
IUPAC Name3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium
SMILESCc1sc(C)[n+](Cc2ccc(F)cc2F)c1C
InChIInChI=1S/C13H14F2NS/c1-8-9(2)17-10(3)16(8)7-11-4-5-12(14)6-13(11)15/h4-6H,7H2,1-3H3/q+1
InChIKeyJFLLHGMKMFNCLB-UHFFFAOYSA-N
XLogP3.29
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-difluorophenyl)methyl]pyrazin-1-ium
CID 139736917
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CID 83108024
1-(ethylsulfanylmethyl)-2,4-difluorobenzene
CID 91657273
1-[(2,4-difluorophenyl)methyl]-2,5-dimethylpyrrole
CID 19986378
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 65246100
3-bromo-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-methylthiophene
CID 102835341
N-[(2,5-difluorophenyl)methyl]-1-(4,5-dimethylthiophen-2-yl)methanamine
CID 65246330
4-[(2,4-difluorophenyl)methyl]-2-methyl-1H-pyrrole
CID 90396848
1-(2,4-difluorophenyl)-2-(5-methylthiophen-2-yl)propan-2-ol
CID 114910631
2-(2,5-difluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethanamine
CID 115810291
2,4-difluoro-1-pentylbenzene
CID 20770613
1-(2,4-difluorophenyl)-N-fluoromethanamine
CID 142839769

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium (CID 69187648) is 3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium is Cc1sc(C)[n+](Cc2ccc(F)cc2F)c1C.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium?
The InChIKey is JFLLHGMKMFNCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2NS/c1-8-9(2)17-10(3)16(8)7-11-4-5-12(14)6-13(11)15/h4-6H,7H2,1-3H3/q+1.
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium?
3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium has a molecular weight of 254.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-2,4,5-trimethyl-1,3-thiazol-3-ium is sourced from PubChem (CID 69187648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).