1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid

C16H20F19O4P — CID 175293691

IUPAC1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid
SMILESCCCCCCCCF.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=P(O)(O)O
InChIInChI=1S/C8F18.C8H17F.H3O4P/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26;1-2-3-4-5-6-7-8-9;1-5(2,3)4/h;2-8H2,1H3;(H3,1,2,3,4)
InChIKeyNZDUAQGYCXWIFJ-UHFFFAOYSA-N
MW668.27 g/mol
LogP8.31
Rot. Bonds11

About 1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid

1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid (PubChem CID 175293691) has the molecular formula C16H20F19O4P and a molecular weight of 668.27 g/mol. Its IUPAC name is 1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid.

Molecular Properties

Compound Name1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid
PubChem CID175293691
Molecular FormulaC16H20F19O4P
Molecular Weight668.27 g/mol
Exact Mass668.08
IUPAC Name1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid
SMILESCCCCCCCCF.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=P(O)(O)O
InChIInChI=1S/C8F18.C8H17F.H3O4P/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26;1-2-3-4-5-6-7-8-9;1-5(2,3)4/h;2-8H2,1H3;(H3,1,2,3,4)
InChIKeyNZDUAQGYCXWIFJ-UHFFFAOYSA-N
XLogP8.31
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.27
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 88801558
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CID 175069152
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1-fluoroheptatriacontane
CID 54496561
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;octanoic acid
CID 87266081
dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate
CID 101337544
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
azane;1-fluorododecane
CID 175529210
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
hexan-1-amine;phosphoric acid
CID 173003303
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289

Frequently Asked Questions

What is the IUPAC name of 1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid?
The IUPAC name of 1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid (CID 175293691) is 1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid.
What is the SMILES notation for 1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid?
The canonical SMILES for 1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid is CCCCCCCCF.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=P(O)(O)O.
What is the InChIKey of 1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid?
The InChIKey is NZDUAQGYCXWIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F18.C8H17F.H3O4P/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26;1-2-3-4-5-6-7-8-9;1-5(2,3)4/h;2-8H2,1H3;(H3,1,2,3,4).
What are the key properties of 1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid?
1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid has a molecular weight of 668.27 g/mol, XLogP of 8.31, 11 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid is sourced from PubChem (CID 175293691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).