2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline

C30H13F18NS3 — CID 139901897

IUPAC2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline
SMILESNc1c(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H13F18NS3/c31-25(32,33)12-1-13(26(34,35)36)5-18(4-12)50-21-10-22(51-19-6-14(27(37,38)39)2-15(7-19)28(40,41)42)24(49)23(11-21)52-20-8-16(29(43,44)45)3-17(9-20)30(46,47)48/h1-11H,49H2
InChIKeyDDIBRANWHGUVQW-UHFFFAOYSA-N
MW825.61 g/mol
LogP13.84
Rot. Bonds6

About 2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline

2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline (PubChem CID 139901897) has the molecular formula C30H13F18NS3 and a molecular weight of 825.61 g/mol. Its IUPAC name is 2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline.

Molecular Properties

Compound Name2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline
PubChem CID139901897
Molecular FormulaC30H13F18NS3
Molecular Weight825.61 g/mol
Exact Mass824.99
IUPAC Name2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline
SMILESNc1c(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H13F18NS3/c31-25(32,33)12-1-13(26(34,35)36)5-18(4-12)50-21-10-22(51-19-6-14(27(37,38)39)2-15(7-19)28(40,41)42)24(49)23(11-21)52-20-8-16(29(43,44)45)3-17(9-20)30(46,47)48/h1-11H,49H2
InChIKeyDDIBRANWHGUVQW-UHFFFAOYSA-N
XLogP13.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.61
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 134159182
3-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-trien-6-amine
CID 174741615
1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene
CID 163299178
[3,5-bis(trifluoromethyl)phenyl] thiohypochlorite;ethane
CID 142034208
5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 87622690
CID 87457276
CID 87457276
N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine
CID 142229144
2,6-dimethyl-4-(trifluoromethyl)aniline;methane
CID 160577208
3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline
CID 23368887
4-(trifluoromethyl)thiophen-2-amine;hydrochloride
CID 22293888
1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene
CID 67855980
2,3-diamino-5-(trifluoromethyl)phenol
CID 142974486

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline?
The IUPAC name of 2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline (CID 139901897) is 2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline.
What is the SMILES notation for 2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline?
The canonical SMILES for 2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline is Nc1c(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline?
The InChIKey is DDIBRANWHGUVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H13F18NS3/c31-25(32,33)12-1-13(26(34,35)36)5-18(4-12)50-21-10-22(51-19-6-14(27(37,38)39)2-15(7-19)28(40,41)42)24(49)23(11-21)52-20-8-16(29(43,44)45)3-17(9-20)30(46,47)48/h1-11H,49H2.
What are the key properties of 2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline?
2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline has a molecular weight of 825.61 g/mol, XLogP of 13.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline is sourced from PubChem (CID 139901897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).