3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile

C12H11F13NP — CID 101363305

IUPAC3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile
SMILESN#CCCPCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F13NP/c13-7(14,3-1-5-27-6-2-4-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h27H,1-3,5-6H2
InChIKeyCGEFUPZNKYBFTO-UHFFFAOYSA-N
MW447.18 g/mol
LogP6.10
Rot. Bonds10

About 3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile

3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile (PubChem CID 101363305) has the molecular formula C12H11F13NP and a molecular weight of 447.18 g/mol. Its IUPAC name is 3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile.

Molecular Properties

Compound Name3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile
PubChem CID101363305
Molecular FormulaC12H11F13NP
Molecular Weight447.18 g/mol
Exact Mass447.04
IUPAC Name3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile
SMILESN#CCCPCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F13NP/c13-7(14,3-1-5-27-6-2-4-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h27H,1-3,5-6H2
InChIKeyCGEFUPZNKYBFTO-UHFFFAOYSA-N
XLogP6.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.18
LogP ≤ 56.10
H-Bond Donors ≤ 50
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'}

Analyze 3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7,8,8,9,9,10,10,10-nonafluorodecanenitrile
CID 139685068
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane
CID 15528996
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile
CID 98460783
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoroheptadecyl thiocyanate
CID 163324979
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecyl thiocyanate
CID 163324978
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosyl thiocyanate
CID 163324982
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile?
The IUPAC name of 3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile (CID 101363305) is 3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile.
What is the SMILES notation for 3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile?
The canonical SMILES for 3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile is N#CCCPCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile?
The InChIKey is CGEFUPZNKYBFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F13NP/c13-7(14,3-1-5-27-6-2-4-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h27H,1-3,5-6H2.
What are the key properties of 3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile?
3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile has a molecular weight of 447.18 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile is sourced from PubChem (CID 101363305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).