[2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene

C16H12F6S2 — CID 87395702

IUPAC[2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene
SMILESFC(F)(F)C(SSC(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H12F6S2/c17-15(18,19)13(11-7-3-1-4-8-11)23-24-14(16(20,21)22)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyCQVGQOTUENZPSE-UHFFFAOYSA-N
MW382.39 g/mol
LogP6.97
Rot. Bonds5

About [2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene

[2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene (PubChem CID 87395702) has the molecular formula C16H12F6S2 and a molecular weight of 382.39 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene
PubChem CID87395702
Molecular FormulaC16H12F6S2
Molecular Weight382.39 g/mol
Exact Mass382.03
IUPAC Name[2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene
SMILESFC(F)(F)C(SSC(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H12F6S2/c17-15(18,19)13(11-7-3-1-4-8-11)23-24-14(16(20,21)22)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyCQVGQOTUENZPSE-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
[3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene
CID 87128309
lithium bis[(1R)-2,2,2-trifluoro-1-phenylethyl]azanide
CID 10783246
azane;benzhydrylbenzene
CID 70581647
[(1R)-2,2,2-trifluoro-1-phenylethyl] hypoiodite
CID 90048095
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
[2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene
CID 87624100
[(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene
CID 129384644
(1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene
CID 143594544
1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
CID 12567444
N-benzhydryl-1,1,1-trifluoromethanamine
CID 70275590
1-(1-phenylprop-2-enyldisulfanyl)prop-2-enylbenzene
CID 87154627

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene?
The IUPAC name of [2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene (CID 87395702) is [2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene.
What is the SMILES notation for [2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene?
The canonical SMILES for [2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene is FC(F)(F)C(SSC(c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene?
The InChIKey is CQVGQOTUENZPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6S2/c17-15(18,19)13(11-7-3-1-4-8-11)23-24-14(16(20,21)22)12-9-5-2-6-10-12/h1-10,13-14H.
What are the key properties of [2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene?
[2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene has a molecular weight of 382.39 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene is sourced from PubChem (CID 87395702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).