1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane

C16H19F15S — CID 87159374

IUPAC1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane
SMILESFCSCCCC(CCCCC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F15S/c17-9-32-7-3-5-10(8-12(19,15(26,27)28)16(29,30)31)4-1-2-6-11(18,13(20,21)22)14(23,24)25/h10H,1-9H2
InChIKeyXNUJVAXRRDIPLZ-UHFFFAOYSA-N
MW528.37 g/mol
LogP8.66
Rot. Bonds12

About 1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane

1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane (PubChem CID 87159374) has the molecular formula C16H19F15S and a molecular weight of 528.37 g/mol. Its IUPAC name is 1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane.

Molecular Properties

Compound Name1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane
PubChem CID87159374
Molecular FormulaC16H19F15S
Molecular Weight528.37 g/mol
Exact Mass528.10
IUPAC Name1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane
SMILESFCSCCCC(CCCCC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F15S/c17-9-32-7-3-5-10(8-12(19,15(26,27)28)16(29,30)31)4-1-2-6-11(18,13(20,21)22)14(23,24)25/h10H,1-9H2
InChIKeyXNUJVAXRRDIPLZ-UHFFFAOYSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.37
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane with MolForge

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Related Compounds

1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride
CID 171932751
1,1,1,2,9,10,10,10-octafluoro-4-methanidyl-2,9-bis(trifluoromethyl)decane;uranium
CID 159332832
1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol
CID 87159417
4-(2,2-difluoropropyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octane
CID 58901248
6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate
CID 162540797
20,21,21,21-tetrafluoro-20-(trifluoromethyl)henicosan-1-amine
CID 155015019
7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-1-ol
CID 2776192
1,1,1,2-tetrafluoro-2-(trifluoromethyl)nonane;uranium
CID 147368980
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)decane
CID 14417679
ethene;1,1,1,2,6,7,7,7-octafluoro-4-(2-iodoethyl)-2,6-bis(trifluoromethyl)heptane;1,1,1,2-tetrafluoro-8-iodo-2-(trifluoromethyl)-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]octane;hydrofluoride
CID 157419025
1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane
CID 126561772
7,8,8,8-tetrafluoro-3,7-bis(trifluoromethyl)octane-1-thiol
CID 143638102

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane?
The IUPAC name of 1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane (CID 87159374) is 1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane.
What is the SMILES notation for 1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane?
The canonical SMILES for 1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane is FCSCCCC(CCCCC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane?
The InChIKey is XNUJVAXRRDIPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F15S/c17-9-32-7-3-5-10(8-12(19,15(26,27)28)16(29,30)31)4-1-2-6-11(18,13(20,21)22)14(23,24)25/h10H,1-9H2.
What are the key properties of 1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane?
1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane has a molecular weight of 528.37 g/mol, XLogP of 8.66, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,9,10,10,10-octafluoro-4-[3-(fluoromethylsulfanyl)propyl]-2,9-bis(trifluoromethyl)decane is sourced from PubChem (CID 87159374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).