2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline

C16H19F8N — CID 87883052

IUPAC2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline
SMILESCN(c1cc(F)ccc1F)C(F)(F)C(F)CCCCCCC(F)(F)F
InChIInChI=1S/C16H19F8N/c1-25(13-10-11(17)7-8-12(13)18)16(23,24)14(19)6-4-2-3-5-9-15(20,21)22/h7-8,10,14H,2-6,9H2,1H3
InChIKeyPLTUVKHRVBTPCW-UHFFFAOYSA-N
MW377.32 g/mol
LogP6.23
Rot. Bonds9

About 2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline

2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline (PubChem CID 87883052) has the molecular formula C16H19F8N and a molecular weight of 377.32 g/mol. Its IUPAC name is 2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline.

Molecular Properties

Compound Name2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline
PubChem CID87883052
Molecular FormulaC16H19F8N
Molecular Weight377.32 g/mol
Exact Mass377.14
IUPAC Name2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline
SMILESCN(c1cc(F)ccc1F)C(F)(F)C(F)CCCCCCC(F)(F)F
InChIInChI=1S/C16H19F8N/c1-25(13-10-11(17)7-8-12(13)18)16(23,24)14(19)6-4-2-3-5-9-15(20,21)22/h7-8,10,14H,2-6,9H2,1H3
InChIKeyPLTUVKHRVBTPCW-UHFFFAOYSA-N
XLogP6.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline?
The IUPAC name of 2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline (CID 87883052) is 2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline.
What is the SMILES notation for 2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline?
The canonical SMILES for 2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline is CN(c1cc(F)ccc1F)C(F)(F)C(F)CCCCCCC(F)(F)F.
What is the InChIKey of 2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline?
The InChIKey is PLTUVKHRVBTPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F8N/c1-25(13-10-11(17)7-8-12(13)18)16(23,24)14(19)6-4-2-3-5-9-15(20,21)22/h7-8,10,14H,2-6,9H2,1H3.
What are the key properties of 2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline?
2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline has a molecular weight of 377.32 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-methylaniline is sourced from PubChem (CID 87883052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).