2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline

C36H27F34NOS2 — CID 143593643

IUPAC2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline
SMILESCc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O.Cc1ccc(N)cc1
InChIInChI=1S/C29H18F34OS2.C7H9N/c1-10-6-11(8-65-4-2-14(30,31)16(34,35)18(38,39)20(42,43)22(46,47)24(50,51)26(54,55)28(58,59)60)7-12(13(10)64)9-66-5-3-15(32,33)17(36,37)19(40,41)21(44,45)23(48,49)25(52,53)27(56,57)29(61,62)63;1-6-2-4-7(8)5-3-6/h6-7,64H,2-5,8-9H2,1H3;2-5H,8H2,1H3
InChIKeyUAAOKRSMKULOFC-UHFFFAOYSA-N
MW1199.68 g/mol
LogP16.54
Rot. Bonds22

About 2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline

2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline (PubChem CID 143593643) has the molecular formula C36H27F34NOS2 and a molecular weight of 1199.68 g/mol. Its IUPAC name is 2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline.

Molecular Properties

Compound Name2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline
PubChem CID143593643
Molecular FormulaC36H27F34NOS2
Molecular Weight1199.68 g/mol
Exact Mass1199.10
IUPAC Name2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline
SMILESCc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O.Cc1ccc(N)cc1
InChIInChI=1S/C29H18F34OS2.C7H9N/c1-10-6-11(8-65-4-2-14(30,31)16(34,35)18(38,39)20(42,43)22(46,47)24(50,51)26(54,55)28(58,59)60)7-12(13(10)64)9-66-5-3-15(32,33)17(36,37)19(40,41)21(44,45)23(48,49)25(52,53)27(56,57)29(61,62)63;1-6-2-4-7(8)5-3-6/h6-7,64H,2-5,8-9H2,1H3;2-5H,8H2,1H3
InChIKeyUAAOKRSMKULOFC-UHFFFAOYSA-N
XLogP16.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.68
LogP ≤ 516.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline?
The IUPAC name of 2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline (CID 143593643) is 2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline.
What is the SMILES notation for 2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline?
The canonical SMILES for 2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline is Cc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O.Cc1ccc(N)cc1.
What is the InChIKey of 2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline?
The InChIKey is UAAOKRSMKULOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F34OS2.C7H9N/c1-10-6-11(8-65-4-2-14(30,31)16(34,35)18(38,39)20(42,43)22(46,47)24(50,51)26(54,55)28(58,59)60)7-12(13(10)64)9-66-5-3-15(32,33)17(36,37)19(40,41)21(44,45)23(48,49)25(52,53)27(56,57)29(61,62)63;1-6-2-4-7(8)5-3-6/h6-7,64H,2-5,8-9H2,1H3;2-5H,8H2,1H3.
What are the key properties of 2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline?
2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline has a molecular weight of 1199.68 g/mol, XLogP of 16.54, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline is sourced from PubChem (CID 143593643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).