1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol

C8H2F17NO — CID 87846440

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol
SMILESOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)NC(F)(F)F
InChIInChI=1S/C8H2F17NO/c9-1(10,3(13,14)5(17,18)7(21,22)27)2(11,12)4(15,16)6(19,20)26-8(23,24)25/h26-27H
InChIKeySHMZZVNMCBCPAX-UHFFFAOYSA-N
MW451.08 g/mol
LogP4.45
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol

1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol (PubChem CID 87846440) has the molecular formula C8H2F17NO and a molecular weight of 451.08 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol
PubChem CID87846440
Molecular FormulaC8H2F17NO
Molecular Weight451.08 g/mol
Exact Mass450.99
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol
SMILESOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)NC(F)(F)F
InChIInChI=1S/C8H2F17NO/c9-1(10,3(13,14)5(17,18)7(21,22)27)2(11,12)4(15,16)6(19,20)26-8(23,24)25/h26-27H
InChIKeySHMZZVNMCBCPAX-UHFFFAOYSA-N
XLogP4.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.08
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol (CID 87846440) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol is OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)NC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol?
The InChIKey is SHMZZVNMCBCPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F17NO/c9-1(10,3(13,14)5(17,18)7(21,22)27)2(11,12)4(15,16)6(19,20)26-8(23,24)25/h26-27H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol?
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol has a molecular weight of 451.08 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(trifluoromethylamino)heptan-1-ol is sourced from PubChem (CID 87846440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).