3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile

C20H13F15N2 — CID 101182016

IUPAC3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile
SMILESN#CCC(N)(/C=C/C=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H13F15N2/c21-14(22,13(37,10-11-36)9-5-4-8-12-6-2-1-3-7-12)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h1-9H,10,37H2/b8-4+,9-5+
InChIKeyFVDVRCSRCOOWJO-KBXRYBNXSA-N
MW566.31 g/mol
LogP7.24
Rot. Bonds10

About 3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile

3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile (PubChem CID 101182016) has the molecular formula C20H13F15N2 and a molecular weight of 566.31 g/mol. Its IUPAC name is 3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile.

Molecular Properties

Compound Name3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile
PubChem CID101182016
Molecular FormulaC20H13F15N2
Molecular Weight566.31 g/mol
Exact Mass566.08
IUPAC Name3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile
SMILESN#CCC(N)(/C=C/C=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H13F15N2/c21-14(22,13(37,10-11-36)9-5-4-8-12-6-2-1-3-7-12)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h1-9H,10,37H2/b8-4+,9-5+
InChIKeyFVDVRCSRCOOWJO-KBXRYBNXSA-N
XLogP7.24
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.31
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile?
The IUPAC name of 3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile (CID 101182016) is 3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile.
What is the SMILES notation for 3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile?
The canonical SMILES for 3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile is N#CCC(N)(/C=C/C=C/c1ccccc1)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 3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile?
The InChIKey is FVDVRCSRCOOWJO-KBXRYBNXSA-N. The full InChI is InChI=1S/C20H13F15N2/c21-14(22,13(37,10-11-36)9-5-4-8-12-6-2-1-3-7-12)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h1-9H,10,37H2/b8-4+,9-5+.
What are the key properties of 3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile?
3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile has a molecular weight of 566.31 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]decanenitrile is sourced from PubChem (CID 101182016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).