1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene

C18H14F8S2 — CID 87394962

IUPAC1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene
SMILESFc1ccccc1C(CC(F)(F)F)SSC(CC(F)(F)F)c1ccccc1F
InChIInChI=1S/C18H14F8S2/c19-13-7-3-1-5-11(13)15(9-17(21,22)23)27-28-16(10-18(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-16H,9-10H2
InChIKeyVMHFPFBVINKDFZ-UHFFFAOYSA-N
MW446.43 g/mol
LogP8.03
Rot. Bonds7

About 1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene

1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene (PubChem CID 87394962) has the molecular formula C18H14F8S2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene
PubChem CID87394962
Molecular FormulaC18H14F8S2
Molecular Weight446.43 g/mol
Exact Mass446.04
IUPAC Name1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene
SMILESFc1ccccc1C(CC(F)(F)F)SSC(CC(F)(F)F)c1ccccc1F
InChIInChI=1S/C18H14F8S2/c19-13-7-3-1-5-11(13)15(9-17(21,22)23)27-28-16(10-18(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-16H,9-10H2
InChIKeyVMHFPFBVINKDFZ-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 58.03
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

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CID 103693865
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CID 87128309
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1-[bromo-(2-fluorophenyl)methyl]-2-fluorobenzene
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1-(1,3-dibromopropan-2-yl)-2-fluorobenzene
CID 79456002
1-[2-chloro-2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)benzene
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1-(2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 63892587
1-(2-fluorophenyl)-2-(trifluoromethoxy)ethanol
CID 54594555

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene?
The IUPAC name of 1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene (CID 87394962) is 1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene.
What is the SMILES notation for 1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene?
The canonical SMILES for 1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene is Fc1ccccc1C(CC(F)(F)F)SSC(CC(F)(F)F)c1ccccc1F.
What is the InChIKey of 1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene?
The InChIKey is VMHFPFBVINKDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F8S2/c19-13-7-3-1-5-11(13)15(9-17(21,22)23)27-28-16(10-18(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-16H,9-10H2.
What are the key properties of 1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene?
1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene has a molecular weight of 446.43 g/mol, XLogP of 8.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene is sourced from PubChem (CID 87394962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).