2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline

C12H13F2N3S — CID 79142305

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)c(SCc2nccn2C(F)F)c1
InChIInChI=1S/C12H13F2N3S/c1-8-2-3-9(15)10(6-8)18-7-11-16-4-5-17(11)12(13)14/h2-6,12H,7,15H2,1H3
InChIKeyMWQQBZFNHAXJSX-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.46
Rot. Bonds4

About 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline

2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline (PubChem CID 79142305) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline
PubChem CID79142305
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)c(SCc2nccn2C(F)F)c1
InChIInChI=1S/C12H13F2N3S/c1-8-2-3-9(15)10(6-8)18-7-11-16-4-5-17(11)12(13)14/h2-6,12H,7,15H2,1H3
InChIKeyMWQQBZFNHAXJSX-UHFFFAOYSA-N
XLogP3.46
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
CID 43144094
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43213295
2-(2,2-difluoroethylsulfanyl)-4-methylaniline
CID 79142218
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol
CID 113430077
3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 24562137
3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole
CID 24561994
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1-(3,4-dimethylphenyl)tetrazole
CID 17413738
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde
CID 66353881
1-(difluoromethyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]imidazole
CID 24562217
4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 79142963

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline (CID 79142305) is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline is Cc1ccc(N)c(SCc2nccn2C(F)F)c1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline?
The InChIKey is MWQQBZFNHAXJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c1-8-2-3-9(15)10(6-8)18-7-11-16-4-5-17(11)12(13)14/h2-6,12H,7,15H2,1H3.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline?
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline has a molecular weight of 269.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79142305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).