4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline

C12H6F13NS — CID 102393330

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline
SMILESNc1ccc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H6F13NS/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)27-6-3-1-5(26)2-4-6/h1-4H,26H2
InChIKeyPPLWZJIMSUNCOW-UHFFFAOYSA-N
MW443.23 g/mol
LogP6.06
Rot. Bonds6

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline

4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline (PubChem CID 102393330) has the molecular formula C12H6F13NS and a molecular weight of 443.23 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline
PubChem CID102393330
Molecular FormulaC12H6F13NS
Molecular Weight443.23 g/mol
Exact Mass443.00
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline
SMILESNc1ccc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H6F13NS/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)27-6-3-1-5(26)2-4-6/h1-4H,26H2
InChIKeyPPLWZJIMSUNCOW-UHFFFAOYSA-N
XLogP6.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.23
LogP ≤ 56.06
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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Related Compounds

1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene
CID 156635411
4-(trifluoromethylsulfanyl)aniline;hydrochloride
CID 71758701
4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline
CID 15019334
4-(1,1,2,2,2-pentafluoroethylsulfanyl)pyridine
CID 11579507
4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline
CID 22908509
1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene
CID 139606434
1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene
CID 139606440
4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline
CID 142669911
1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene
CID 12780692
4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline
CID 142669913
N-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]acetamide
CID 162538856
4-(4-aminophenyl)sulfanylaniline
CID 8765

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline (CID 102393330) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline is Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline?
The InChIKey is PPLWZJIMSUNCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F13NS/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)27-6-3-1-5(26)2-4-6/h1-4H,26H2.
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline?
4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline has a molecular weight of 443.23 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline is sourced from PubChem (CID 102393330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).