2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile

C13H8F9NO — CID 156764211

IUPAC2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile
SMILESN#Cc1ccccc1C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F9NO/c14-10(15,11(16,17)12(18,19)13(20,21)22)5-9(24)8-4-2-1-3-7(8)6-23/h1-4,9,24H,5H2
InChIKeyKPEODHXWLRYTLX-UHFFFAOYSA-N
MW365.20 g/mol
LogP4.45
Rot. Bonds5

About 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile

2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile (PubChem CID 156764211) has the molecular formula C13H8F9NO and a molecular weight of 365.20 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile
PubChem CID156764211
Molecular FormulaC13H8F9NO
Molecular Weight365.20 g/mol
Exact Mass365.05
IUPAC Name2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile
SMILESN#Cc1ccccc1C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F9NO/c14-10(15,11(16,17)12(18,19)13(20,21)22)5-9(24)8-4-2-1-3-7(8)6-23/h1-4,9,24H,5H2
InChIKeyKPEODHXWLRYTLX-UHFFFAOYSA-N
XLogP4.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile (CID 156764211) is 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile is N#Cc1ccccc1C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile?
The InChIKey is KPEODHXWLRYTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F9NO/c14-10(15,11(16,17)12(18,19)13(20,21)22)5-9(24)8-4-2-1-3-7(8)6-23/h1-4,9,24H,5H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile?
2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile has a molecular weight of 365.20 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)benzonitrile is sourced from PubChem (CID 156764211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).