4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline

C11H10F3N3OS — CID 63592138

IUPAC4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline
SMILESCn1ccnc1Sc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C11H10F3N3OS/c1-17-3-2-16-11(17)19-9-5-8(18-10(13)14)6(12)4-7(9)15/h2-5,10H,15H2,1H3
InChIKeyNGAHEYJJVMFIDY-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.89
Rot. Bonds4

About 4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline

4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline (PubChem CID 63592138) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline
PubChem CID63592138
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline
SMILESCn1ccnc1Sc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C11H10F3N3OS/c1-17-3-2-16-11(17)19-9-5-8(18-10(13)14)6(12)4-7(9)15/h2-5,10H,15H2,1H3
InChIKeyNGAHEYJJVMFIDY-UHFFFAOYSA-N
XLogP2.89
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline
CID 63594235
4-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline
CID 62377498
4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779448
[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine
CID 43657627
N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine
CID 101475549
2-bromo-4-(difluoromethoxy)-5-fluoroaniline
CID 131289039
4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide
CID 70273184
4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline
CID 63593340
[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine
CID 63674003
4-amino-N-methyl-3-(1-methylimidazol-2-yl)sulfanylbenzamide
CID 63357331
2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline
CID 43436429
4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 63592126

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline (CID 63592138) is 4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline is Cn1ccnc1Sc1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline?
The InChIKey is NGAHEYJJVMFIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c1-17-3-2-16-11(17)19-9-5-8(18-10(13)14)6(12)4-7(9)15/h2-5,10H,15H2,1H3.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline?
4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline has a molecular weight of 289.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-(1-methylimidazol-2-yl)sulfanylaniline is sourced from PubChem (CID 63592138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).