[3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene

C18H16F6S2 — CID 87128309

IUPAC[3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene
SMILESFC(F)(F)CC(SSC(CC(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16F6S2/c19-17(20,21)11-15(13-7-3-1-4-8-13)25-26-16(12-18(22,23)24)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyOYQORDUCNPQCJQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP7.76
Rot. Bonds7

About [3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene

[3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene (PubChem CID 87128309) has the molecular formula C18H16F6S2 and a molecular weight of 410.45 g/mol. Its IUPAC name is [3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene.

Molecular Properties

Compound Name[3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene
PubChem CID87128309
Molecular FormulaC18H16F6S2
Molecular Weight410.45 g/mol
Exact Mass410.06
IUPAC Name[3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene
SMILESFC(F)(F)CC(SSC(CC(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16F6S2/c19-17(20,21)11-15(13-7-3-1-4-8-13)25-26-16(12-18(22,23)24)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyOYQORDUCNPQCJQ-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 57.76
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

1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene
CID 87394962
(1S)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 54591246
(1R)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 92981235
4,4,4-trifluoro-2-phenylbutanoic acid
CID 59415192
(2R)-2-phenyl-2-(trifluoromethylsulfanyl)ethanol
CID 100941135
(5-bromo-1,1,1-trifluoropentan-3-yl)benzene
CID 54284721
[2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene
CID 87395702
(1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene
CID 155261627
N-ethyl-3,3,3-trifluoro-1-phenylpropan-1-amine
CID 43489138
4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol
CID 68557982
4-(3,3,3-trifluoro-1-phenylpropoxy)phenol
CID 171108425
2,2-difluoro-3-[(3,3,3-trifluoro-1-phenylpropyl)amino]propan-1-ol
CID 106172903

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene?
The IUPAC name of [3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene (CID 87128309) is [3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene.
What is the SMILES notation for [3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene?
The canonical SMILES for [3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene is FC(F)(F)CC(SSC(CC(F)(F)F)c1ccccc1)c1ccccc1.
What is the InChIKey of [3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene?
The InChIKey is OYQORDUCNPQCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6S2/c19-17(20,21)11-15(13-7-3-1-4-8-13)25-26-16(12-18(22,23)24)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of [3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene?
[3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene has a molecular weight of 410.45 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-1-[(3,3,3-trifluoro-1-phenylpropyl)disulfanyl]propyl]benzene is sourced from PubChem (CID 87128309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).