4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline

C16H10F17N — CID 10951638

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H10F17N/c1-34(2)8-5-3-7(4-6-8)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H,1-2H3
InChIKeyCSDRFIOFQKNRSL-UHFFFAOYSA-N
MW539.23 g/mol
LogP7.22
Rot. Bonds8

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline (PubChem CID 10951638) has the molecular formula C16H10F17N and a molecular weight of 539.23 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline
PubChem CID10951638
Molecular FormulaC16H10F17N
Molecular Weight539.23 g/mol
Exact Mass539.05
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H10F17N/c1-34(2)8-5-3-7(4-6-8)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H,1-2H3
InChIKeyCSDRFIOFQKNRSL-UHFFFAOYSA-N
XLogP7.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.23
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline (CID 10951638) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline is CN(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline?
The InChIKey is CSDRFIOFQKNRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F17N/c1-34(2)8-5-3-7(4-6-8)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H,1-2H3.
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline?
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline has a molecular weight of 539.23 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-N,N-dimethylaniline is sourced from PubChem (CID 10951638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).