2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline

C12H10F9NOS — CID 23123874

IUPAC2,6-dimethyl-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)cc(C)c1N
InChIInChI=1S/C12H10F9NOS/c1-5-3-7(4-6(2)8(5)22)24(23)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-4H,22H2,1-2H3
InChIKeySSBDJJNBKIEFTK-UHFFFAOYSA-N
MW387.27 g/mol
LogP4.42
Rot. Bonds4

About 2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline

2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline (PubChem CID 23123874) has the molecular formula C12H10F9NOS and a molecular weight of 387.27 g/mol. Its IUPAC name is 2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline.

Molecular Properties

Compound Name2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline
PubChem CID23123874
Molecular FormulaC12H10F9NOS
Molecular Weight387.27 g/mol
Exact Mass387.03
IUPAC Name2,6-dimethyl-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)cc(C)c1N
InChIInChI=1S/C12H10F9NOS/c1-5-3-7(4-6(2)8(5)22)24(23)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-4H,22H2,1-2H3
InChIKeySSBDJJNBKIEFTK-UHFFFAOYSA-N
XLogP4.42
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline?
The IUPAC name of 2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline (CID 23123874) is 2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline.
What is the SMILES notation for 2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline?
The canonical SMILES for 2,6-dimethyl-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)cc(C)c1N.
What is the InChIKey of 2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline?
The InChIKey is SSBDJJNBKIEFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F9NOS/c1-5-3-7(4-6(2)8(5)22)24(23)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-4H,22H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline?
2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline has a molecular weight of 387.27 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline is sourced from PubChem (CID 23123874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).