4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol

C18H16F17NO — CID 42614674

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol
SMILESC=C/C=C/C(=C)CNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H16F17NO/c1-3-4-5-9(2)7-36-8-10(37)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-5,10,36-37H,1-2,6-8H2/b5-4+
InChIKeyXSXAQTYIBMRLER-SNAWJCMRSA-N
MW585.30 g/mol
LogP6.63
Rot. Bonds14

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol (PubChem CID 42614674) has the molecular formula C18H16F17NO and a molecular weight of 585.30 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol
PubChem CID42614674
Molecular FormulaC18H16F17NO
Molecular Weight585.30 g/mol
Exact Mass585.10
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol
SMILESC=C/C=C/C(=C)CNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H16F17NO/c1-3-4-5-9(2)7-36-8-10(37)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-5,10,36-37H,1-2,6-8H2/b5-4+
InChIKeyXSXAQTYIBMRLER-SNAWJCMRSA-N
XLogP6.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.30
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol (CID 42614674) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol is C=C/C=C/C(=C)CNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol?
The InChIKey is XSXAQTYIBMRLER-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H16F17NO/c1-3-4-5-9(2)7-36-8-10(37)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-5,10,36-37H,1-2,6-8H2/b5-4+.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol has a molecular weight of 585.30 g/mol, XLogP of 6.63, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol is sourced from PubChem (CID 42614674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).