2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline

C11H8F9NOS — CID 23123799

IUPAC2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline
SMILESCc1cc(S(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1N
InChIInChI=1S/C11H8F9NOS/c1-5-4-6(2-3-7(5)21)23(22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-4H,21H2,1H3
InChIKeyXOHATDCBZNYUFP-UHFFFAOYSA-N
MW373.24 g/mol
LogP4.11
Rot. Bonds4

About 2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline

2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline (PubChem CID 23123799) has the molecular formula C11H8F9NOS and a molecular weight of 373.24 g/mol. Its IUPAC name is 2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline.

Molecular Properties

Compound Name2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline
PubChem CID23123799
Molecular FormulaC11H8F9NOS
Molecular Weight373.24 g/mol
Exact Mass373.02
IUPAC Name2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline
SMILESCc1cc(S(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1N
InChIInChI=1S/C11H8F9NOS/c1-5-4-6(2-3-7(5)21)23(22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-4H,21H2,1H3
InChIKeyXOHATDCBZNYUFP-UHFFFAOYSA-N
XLogP4.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline
CID 23123874
4-amino-3-methylbenzenesulfinate
CID 57056703
2-methyl-4-pentan-3-ylsulfinylaniline
CID 81181489
4-(cyclopropylmethylsulfinyl)-2-methylaniline
CID 81182244
2-fluoro-4-(trifluoromethylsulfinyl)aniline
CID 81190240
4-(cyclobutylmethylsulfinyl)-2-methylaniline
CID 81182664
(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol
CID 124639302
4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
CID 12994030
4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 82935438
2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81181742
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 81182402
3-(4-amino-3-methylphenyl)sulfinylpropanamide
CID 81182245

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline?
The IUPAC name of 2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline (CID 23123799) is 2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline.
What is the SMILES notation for 2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline?
The canonical SMILES for 2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline is Cc1cc(S(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1N.
What is the InChIKey of 2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline?
The InChIKey is XOHATDCBZNYUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F9NOS/c1-5-4-6(2-3-7(5)21)23(22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-4H,21H2,1H3.
What are the key properties of 2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline?
2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline has a molecular weight of 373.24 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline is sourced from PubChem (CID 23123799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).